From owner-chemistry@ccl.net Fri Sep 19 03:28:01 2014 From: "Guegan Frederic frederic.guegan]![ens-lyon.fr" To: CCL Subject: CCL: Modeling extent of electron density transfer Message-Id: <-50511-140918170212-23491-rDhf0IfVRLb4XwX3O7EESA===server.ccl.net> X-Original-From: Guegan Frederic Content-Type: multipart/alternative; boundary="=_cb8a1cf44ecaf66a1d13ede0e191e83f" Date: Thu, 18 Sep 2014 23:02:00 +0200 MIME-Version: 1.0 Sent to CCL by: Guegan Frederic [frederic.guegan-#-ens-lyon.fr] --=_cb8a1cf44ecaf66a1d13ede0e191e83f Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Hi, You could also compute the dual descriptor (J. Phys. Chem. A, 2005, 109 (1), pp 205-212), which is defined as the second order derivative of the density with respect to the number of electrons. This descriptor basically tells you where the density is likely to leave and to arrive (negative dual = decrease in density, positive = increase). You can approximate it in many ways: - computing the difference between the square of the LUMO and the HOMO (Frontier orbital approximation) - computing the density for your neutral system, the anionic (+1e) and cationic (-1e) and calculate rho(N+1)+rho(N-1)-2rho(N) - or compute the first excited state (or very firsts) and compute the difference in density between excited and ground states. This usually works well, and you should be able to apply this on any kind of density (meaning, your input densities can come from DFT, HF, post-HF methods). As far as I have done it, I used DFT (like B3LYP/6-311G(d) or 6-311+G(d) when dealing with P or S, and using ECPs if any metal should be present). Regards, --- Frédéric Guégan Team Chemometry and Modelling (Chemod) http://modelisa.univ-lyon1.fr/guegan.html Le 2014-09-18 21:42, Mariusz Radon mariusz.radon]![gmail.com a écrit : > Sent to CCL by: Mariusz Radon [mariusz.radon*_*gmail.com] > On 09/18/2014 09:05 PM, Gary Breton gbreton%a%berry.edu wrote: > >> Sent to CCL by: "Gary Breton" [gbreton-.-berry.edu] Hi all, I'm seeking some advice on how best to measure/model the extent of electron transfer from a nucleophile (i.e., Nu:) to an electrophile (e.g., the carbon of a C=O bond). I would like to be able to visualize and/or calculate the electron density transfer from the nucleophile to the electrophile (prior to bond formation). Ideally I could do this by minimizing the Nu---C=O complex, calculate the electron density along the Nu---C=O bond, and then subtract the electron density for the same system where the interaction is "turned off". Is there a recommended way, or several ways, in which to approach a problem such as this? Recommended method/basis set? > > I would consider to use Natural Orbitals for Chemical Valence (NOCV) > approach or its combination with energy decomposition analysis > (ETS-NOCV). These methods are based on analysis of the differential > density, i.e., precisely what you are interested in. > > As to the choice of method, I think that any DFT functional would give > you a reasonable starting point, although the quantiative results may be > somewhat functional-dependent. Note that treatment of correlation can be > potentially important for the extent of charge donation, so I would > probably not use HF or low-order post-HF methods (like MP2) for this > problem; however, DFT should be fine. > > All the best, > Mariusz > > -- > Dr Mariusz Radon, Ph.D. > Coordination Chemistry Group > Faculty of Chemistry > Jagiellonian University > ul. Ingardena 3, 30-060 Krakow, Poland > http://www2.chemia.uj.edu.pl/~mradon [1][2][2][3][4][5][6][7][8][9] Links: ------ [1] http://www2.chemia.uj.edu.pl/~mradon [2][3][4] http://www.ccl.net [5] http://www.ccl.net/jobs [6] http://server.ccl.net/chemistry/announcements/conferences/ [7] http://www.ccl.net/chemistry/searchccl/index.shtml [8][9] http://www.ccl.net/chemistry/aboutccl/instructions/ --=_cb8a1cf44ecaf66a1d13ede0e191e83f Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8

Hi,

You could also compute the dual descriptor (J. Phys. Chem. A, 2005, = 109 (1), pp 205&nd= ash;212), which is defined as the second order derivative of the den= sity with respect to the number of electrons. This descriptor basically tel= ls you where the density is likely to leave and to arrive (negative dual = =3D decrease in density, positive =3D increase).

You can approximate it in many ways: 
- computing the differen= ce between the square of the LUMO and the HOMO (Frontier orbital approximat= ion)
- computing the density for your neutral system, the anionic (+1e= ) and cationic (-1e) and calculate rho(N+1)+rho(N-1)-2rho(N)
- or comp= ute the first excited state (or very firsts) and compute the difference in = density between excited and ground states.

This usually works well, and you should be able to apply this on any kin= d of density (meaning, your input densities can come from DFT, HF, post-HF = methods). As  far as I have done it, I used DFT (like B3LYP/6-311G(d) = or 6-311+G(d) when dealing with P or S, and using ECPs if any metal should = be present).

Regards,

---
Team Chemometr= y and Modelling (Chemod)
http://modelisa= =2Euniv-lyon1.fr/guegan.html

Le 2014-09-18 21:42, Mariusz Radon mariusz.radon]![gmail.com a éc= rit :

Sent to CCL by: Mariusz Radon [mariusz.radon*_*gmail.com]
On 09/18/2014 09:05 PM, Gary Breton gbreton%a%berry.edu wrote:
Sent to CCL by: "Gary Breton" [gbreton-.-berry.ed= u] Hi all, I'm seeking some advice on how best to measure/model the extent = of electron transfer from a nucleophile (i.e., Nu:) to an electrophile (e= =2Eg., the carbon of a C=3DO bond). I would like to be able to visualize an= d/or calculate the electron density transfer from the nucleophile to the el= ectrophile (prior to bond formation). Ideally I could do this by minimizing= the Nu---C=3DO complex, calculate the electron density along the Nu---C=3D= O bond, and then subtract the electron density for the same system where th= e interaction is "turned off". Is there a recommended way, or several ways,= in which to approach a problem such as this? Recommended method/basis set?= 
I would consider to use Natural Orbitals for Chemical Valence (NOCV)
approach or its combination with energy decomposition analysis
(ETS-NOCV). These methods are based on analysis of the differential
density, i.e., precisely what you are interested in.

As to the choice of method, I think that any DFT functional would give
you a reasonable starting point, although the quantiative results may be
somewhat functional-dependent. Note that treatment of correlation can be
potentially important for the extent of charge donation, so I would
probably not use HF or low-order post-HF methods (like MP2) for this
problem; however, DFT should be fine.

All the best,
Mariusz

--=20
Dr Mariusz Radon, Ph.D.
Coordination Chemistry Group
Faculty of Chemistry
Jagiellonian University
ul. Ingardena 3, 30-060 Krakow, Poland
http://www2.chemia.uj.edu=
=2Epl/~mradon



-=3D This is automatically added to each message by the mailing script =3D-E-mail to subscribers: CHEMISTRY|ccl=
=2Enet or use:
      http://ww=
w.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM=
ISTRY-REQUEST|ccl.net or use
      http://ww=
w.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:=20
      http://www=
=2Eccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://w=
ww.ccl.net

Job: http://www.ccl.net/jobs=20
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spamme=
rs.txt

RTFI: http:=
//www.ccl.net/chemistry/aboutccl/instructions/
--=_cb8a1cf44ecaf66a1d13ede0e191e83f-- From owner-chemistry@ccl.net Fri Sep 19 07:14:01 2014 From: "Henrique C. S. Junior henriquecsj^^^gmail.com" To: CCL Subject: CCL:G: MOPAC - Problem with Iron complex and gradients Message-Id: <-50512-140919071201-16117-LG2uZ+oloYuemD+nOkdUNg-,-server.ccl.net> X-Original-From: "Henrique C. S. Junior" Content-Type: multipart/alternative; boundary="1723988759-372004204-1411125101=:97471" Date: Fri, 19 Sep 2014 04:11:41 -0700 MIME-Version: 1.0 Sent to CCL by: "Henrique C. S. Junior" [henriquecsj=-=gmail.com] --1723988759-372004204-1411125101=:97471 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable The same happens with ORCA as well.=0A=0A =0A---=0AHenrique C. S. Junior=0A= Qu=EDmica Industrial - UFRRJ=0ACentro de Processamento de Dados - PMP=0A=0A= =0A=0AOn Wednesday, September 17, 2014 12:27 PM, "Henrique Castro Silva Jun= ior henriquecsj|,|gmail.com" wrote:=0A =0A=0A=0A= =0ASent to CCL by: "Henrique Castro Silva Junior" [henriquecsj**gmail.com]= =0AHi, I am an undergraduate in Chemistry from Brazil, writing my thesis as= =0Aa requirement to receive my graduation. Im working in thermodynamic (an= d =0AMO) descriptions that takes place in [Fe(OH2)6]2+ --> [Fe(OH2)6]3+, = =0Amostly using computational chemistry softwares.=0AI have decided to use = MOPAC2012 and Gabedit (as a GUI), but Im having =0Aproblems in getting real= istic values. Here is my input:=0A=0A* =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A* Input file fo= r Mopac=0A* =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0APM7 THERMO ROT=3D1 EPS=3D78.39 RSOLV=3D1.= 3 UHF CHARGE=3D2 Quintet BONDS AUX =0AMopac file generated by Gabedit=0AFe= -0.1136 1 -0.9091 1 0.0000 1=0AO -0.1136 1 0.9109 1 0.0000 1=0AH = 0.5055 1 1.2122 1 -0.7127 1=0AO 1.7064 1 -0.9091 1 0.0000 1=0AH 2.0= 628 1 -1.3124 1 0.8307 1=0AO -0.1136 1 -0.9091 1 -1.8200 1=0AH -0.4= 817 1 -1.7682 1 -2.1477 1=0AO -0.1136 1 -2.7291 1 0.0000 1=0AH -0.8= 413 1 -3.0457 1 0.5936 1=0AO -1.9336 1 -0.9091 1 0.0000 1=0AH -2.25= 69 1 -1.5900 1 -0.6429 1=0AO -0.1136 1 -0.9091 1 1.8200 1=0AH -1.04= 40 1 -0.9414 1 2.1566 1=0AH -2.2613 1 -0.0487 1 -0.3649 1=0AH 0.712= 2 1 -3.0886 1 0.4108 1=0AH -0.7542 1 -0.2257 1 -2.1427 1=0AH 2.0192= 1 -1.5032 1 -0.7289 1=0AH 0.3089 1 -1.7285 1 2.1807 1=0AH 0.3233 = 1 1.2180 1 0.8341 1=0A=0AThe result is this:=0A=0AGRADIENT NORM =3D 298.6= 2520=0A** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, =0A= (LIMIT=3D10) **=0AEITHER ADD 'LET' OR REDUCE GRADIENT=0AUSING 'TS' OR OTHER= GEOMETRY OPTIMIZER=0A=0AIf I add the keyword LET the calculation goes on, = returning this:=0A HEAT OF FORMATION =3D -39.019942 KCALS/MOLE= =0A=0AWith bond distance of ~1,82 A (much less than what is expected, right= ?).=0AThen, I tried to perform an optimization first, to reduce the gradien= t =0Aand do not use LET:=0APM7 XYZ EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 = Quintet BONDS AUX=0A=0AThe result is a fragmentation, [Fe(OH)6] + 6H and t= he same result (the =0Afragmentation) goes with Gaussian09.=0AAny help will= be very much appreciated and Im sorry if Im making some =0Aobvious and stu= pid mistake here, but most of my knowledge on =0Acomputational chemistry Iv= e learned by myself.=0A=0A=0A=0A-=3D This is automatically added to each me= ssage by the mailing script =3D-=0ATo recover the email address of the auth= or of the message, please change=0Athe strange characters on the top line t= o the *_* sign. You can also=0Alook up the X-Original-From: line in the mail = header.=0A=0A=0A http:= //www.ccl.net/cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: C= HEMISTRY-REQUEST*_*ccl.net or use=0A http://www.ccl.net/cgi-bin/ccl/send= _ccl_message=0A=0A=0A http://www.ccl.net/chemis= try/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://www.ccl= .net=0A=0A=0AConferences: http://server.ccl.ne= t/chemistry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl= .net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL wit= h 5.7.1 error, check:=0A=0A=0ARTFI: ht= tp://www.ccl.net/chemistry/aboutccl/instructions/ --1723988759-372004204-1411125101=:97471 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
The same happens with ORCA as well.
 
---=
He= nrique C. S. Junior
Qu=EDmica Industrial - UFRRJ
Centro de= Processamento de Dados - PMP


On Wednesday, September 17, 2014= 12:27 PM, "Henrique Castro Silva Junior henriquecsj|,|gmail.com" <owner= -chemistry*_*ccl.net> wrote:



Sent to CCL by: "Henrique Castro Silva Junio= r" [henriquecsj**gmail.com]
Hi, I am an undergraduate in Chemistry from = Brazil, writing my thesis as
a requirement to receive my graduation. Im= working in thermodynamic (and
MO) descriptions that takes place in [Fe= (OH2)6]2+ --> [Fe(OH2)6]3+,
mostly using computational chemistry sof= twares.
I have decided to use MOPAC2012 and Gabedit (as a GUI), but Im h= aving
problems in getting realistic values. Here is my input:

* = =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D
* Input file for Mopac
* =3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
PM= 7 THERMO ROT=3D1  EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet = BONDS AUX
Mopac file generated by Gabedit
Fe  -0.1136  1 = -0.9091  1 0.0000  1
O  -0.1136  1 0.9109  1 0.= 0000  1
H  0.5055  1 1.2122  1 -0.7127  1
O&= nbsp; 1.7064  1 -0.9091  1 0.0000  1
H  2.0628  1 -1.3124  1 0.8307  1
O  -0.1= 136  1 -0.9091  1 -1.8200  1
H  -0.4817  1 -1.7= 682  1 -2.1477  1
O  -0.1136  1 -2.7291  1 0.00= 00  1
H  -0.8413  1 -3.0457  1 0.5936  1
O&n= bsp; -1.9336  1 -0.9091  1 0.0000  1
H  -2.2569 = ; 1 -1.5900  1 -0.6429  1
O  -0.1136  1 -0.9091 = ; 1 1.8200  1
H  -1.0440  1 -0.9414  1 2.1566  = 1
H  -2.2613  1 -0.0487  1 -0.3649  1
H  0.7= 122  1 -3.0886  1 0.4108  1
H  -0.7542  1 -0.22= 57  1 -2.1427  1
H  2.0192  1 -1.5032  1 -0.728= 9  1
H  0.3089  1 -1.7285  1 2.1807  1
H&nbs= p; 0.3233  1 1.2180  1 0.8341  1

The result is this:<= br>
GRADIENT NORM =3D 298.62520
** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED,
(LIMIT=3D10) **
EITHER ADD 'L= ET' OR REDUCE GRADIENT
USING 'TS' OR OTHER GEOMETRY OPTIMIZER

If= I add the keyword LET the calculation goes on, returning this:
  &= nbsp;       HEAT OF FORMATION =3D    -39.019942 K= CALS/MOLE

With bond distance of ~1,82 A (much less than what is expe= cted, right?).
Then, I tried to perform an optimization first, to reduce= the gradient
and do not use LET:
PM7 XYZ  EPS=3D78.39 RSOLV=3D= 1.3 UHF CHARGE=3D2 Quintet  BONDS AUX

The result is a fragmenta= tion, [Fe(OH)6] + 6H and the same result (the
fragmentation) goes with = Gaussian09.
Any help will be very much appreciated and Im sorry if Im ma= king some
obvious and stupid mistake here, but most of my knowledge on =
computational chemistry Ive learned by myself.



-=3D This= is automatically added to each message by the mailing script =3D-
To re= cover the email address of the author of the message, please change
the stran= ge characters on the top line to the *_* sign. You can also
look up the X-= Original-From: line in the mail header.

E-mail to subscribers: CHEMIS= TRY*_*ccl.net or use:
      http://www.ccl.net/cgi-b= in/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST*_*ccl.net or use
      http://www= .ccl.net/cgi-bin/ccl/send_ccl_message
      http://www.ccl.net/chemistry/sub_unsub.shtml
<= br>Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Se= arch Messages: http://www.ccl.net/chemistry/searchccl/index.shtml=
  &n= bsp;   h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/c= hemistry/aboutccl/instructions/




--1723988759-372004204-1411125101=:97471-- From owner-chemistry@ccl.net Fri Sep 19 09:29:00 2014 From: "Brian Skinn bskinn-*-alum.mit.edu" To: CCL Subject: CCL:G: MOPAC - Problem with Iron complex and gradients Message-Id: <-50513-140919092747-19444-i8B95ybVcWd4sX7+ogk/5w * server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=f46d041826d4b5b01205036b1055 Date: Fri, 19 Sep 2014 09:27:20 -0400 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn**alum.mit.edu] --f46d041826d4b5b01205036b1055 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable I have little experience with semi-empirical force field methods, but it seems to me unless you have one that is specifically parameterized to handle transition metal coordination compounds, oxygen is likely to reject bonded atoms until it is down to two, much like what you're seeing with the explusion of the six H atoms. Have you tried optimizing with a lightweight DFT method? A rough (gas-phase) geometry optimization of your hexaaquo-Fe(II) species using PBE and the def2-SVP Karlsruhe basis set converged smoothly for me in ORCA v3.0.2 Win7 after about 20min with the following input: ! UKS PBE def2-SVP def2-SVP/J RI OPT * xyz 2 5 Fe -0.1136 -0.9091 0.0000 O -0.1136 0.9109 0.0000 H 0.5055 1.2122 -0.7127 O 1.7064 -0.9091 0.0000 H 2.0628 -1.3124 0.8307 O -0.1136 -0.9091 -1.8200 H -0.4817 -1.7682 -2.1477 O -0.1136 -2.7291 0.0000 H -0.8413 -3.0457 0.5936 O -1.9336 -0.9091 0.0000 H -2.2569 -1.5900 -0.6429 O -0.1136 -0.9091 1.8200 H -1.0440 -0.9414 2.1566 H -2.2613 -0.0487 -0.3649 H 0.7122 -3.0886 0.4108 H -0.7542 -0.2257 -2.1427 H 2.0192 -1.5032 -0.7289 H 0.3089 -1.7285 2.1807 H 0.3233 1.2180 0.8341 The final geometry was: 19 Coordinates from ORCA-job henrique Fe -0.11482914804579 -0.99898881384030 0.01280473507903 O -0.03797890317676 1.12725330670366 0.09113464987005 H 0.31083659537254 1.78452966025993 -0.54565895759904 O 1.99284055821045 -1.31254504367236 -0.04664015295975 H 2.69336370185558 -1.12136321264021 0.61049821263276 O 0.05063542256816 -1.11212653555250 -2.12809609183420 H 0.04418819767799 -1.99707132351153 -2.54826327918517 O -0.29419275475747 -3.14125720446144 -0.07858160611699 H -0.96436975809932 -3.72530255201236 0.33244101741828 O -2.26142525122919 -0.78883658198692 0.09279642707016 H -2.95021025610415 -1.32741902773937 -0.34836440620698 O -0.24670193813651 -0.82573691467944 2.15274053553219 H -1.13882795883816 -0.72774936727225 2.54567658190518 H -2.61828237653998 0.12358557826858 0.10003830923878 H 0.53733380791489 -3.65939706214327 -0.07331728711664 H -0.30145528323153 -0.50453464577781 -2.81050269334569 H 2.43474322695317 -1.27102456701369 -0.92027399249263 H 0.29489571554993 -1.24454939527192 2.85286706915184 H 0.06673640205614 1.53663370234320 0.97540092895883 If I'm reading your MOPAC input correctly you would need to re-run the above using implicit solvation, but it should work fine and then a frequency/thermo calculation would be feasible from that point. Good luck, Brian On Fri, Sep 19, 2014 at 7:11 AM, Henrique C. S. Junior henriquecsj^^^ gmail.com wrote: > The same happens with ORCA as well. > > --- > *Henrique C. S. Junior* > Qu=C3=ADmica Industrial - UFRRJ > Centro de Processamento de Dados - PMP > > > On Wednesday, September 17, 2014 12:27 PM, "Henrique Castro Silva > Junior henriquecsj|,|gmail.com" wrote: > > > > Sent to CCL by: "Henrique Castro Silva Junior" [henriquecsj**gmail.com] > Hi, I am an undergraduate in Chemistry from Brazil, writing my thesis as > a requirement to receive my graduation. Im working in thermodynamic (and > MO) descriptions that takes place in [Fe(OH2)6]2+ --> [Fe(OH2)6]3+, > mostly using computational chemistry softwares. > I have decided to use MOPAC2012 and Gabedit (as a GUI), but Im having > problems in getting realistic values. Here is my input: > > * =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D > * Input file for Mopac > * =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D > PM7 THERMO ROT=3D1 EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet BONDS= AUX > Mopac file generated by Gabedit > Fe -0.1136 1 -0.9091 1 0.0000 1 > O -0.1136 1 0.9109 1 0.0000 1 > H 0.5055 1 1.2122 1 -0.7127 1 > O 1.7064 1 -0.9091 1 0.0000 1 > H 2.0628 1 -1.3124 1 0.8307 1 > O -0.1136 1 -0.9091 1 -1.8200 1 > H -0.4817 1 -1.7682 1 -2.1477 1 > O -0.1136 1 -2.7291 1 0.0000 1 > H -0.8413 1 -3.0457 1 0.5936 1 > O -1.9336 1 -0.9091 1 0.0000 1 > H -2.2569 1 -1.5900 1 -0.6429 1 > O -0.1136 1 -0.9091 1 1.8200 1 > H -1.0440 1 -0.9414 1 2.1566 1 > H -2.2613 1 -0.0487 1 -0.3649 1 > H 0.7122 1 -3.0886 1 0.4108 1 > H -0.7542 1 -0.2257 1 -2.1427 1 > H 2.0192 1 -1.5032 1 -0.7289 1 > H 0.3089 1 -1.7285 1 2.1807 1 > H 0.3233 1 1.2180 1 0.8341 1 > > The result is this: > > GRADIENT NORM =3D 298.62520 > ** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, > (LIMIT=3D10) ** > EITHER ADD 'LET' OR REDUCE GRADIENT > USING 'TS' OR OTHER GEOMETRY OPTIMIZER > > If I add the keyword LET the calculation goes on, returning this: > HEAT OF FORMATION =3D -39.019942 KCALS/MOLE > > With bond distance of ~1,82 A (much less than what is expected, right?). > Then, I tried to perform an optimization first, to reduce the gradient > and do not use LET: > PM7 XYZ EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet BONDS AUX > > The result is a fragmentation, [Fe(OH)6] + 6H and the same result (the > fragmentation) goes with Gaussian09. > Any help will be very much appreciated and Im sorry if Im making some > obvious and stupid mistake here, but most of my knowledge on > computational chemistry Ive learned by myself. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> the strange characters on the top line to the * sign. You can also> > E-mail to subscribers: CHEMISTRY*ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST*ccl.net or use> > > > > --f46d041826d4b5b01205036b1055 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
I have little experience with semi-empirical force field m= ethods, but it seems to me unless you have one that is specifically paramet= erized to handle transition metal coordination compounds, oxygen is likely = to reject bonded atoms until it is down to two, much like what you're s= eeing with the explusion of the six H atoms.

Have you tr= ied optimizing with a lightweight DFT method? =C2=A0A rough (gas-phase) geo= metry optimization of your hexaaquo-Fe(II) species using PBE and the def2-S= VP Karlsruhe basis set converged smoothly for me in ORCA v3.0.2 Win7 after = about 20min with the following input:

! UKS PBE def2-SVP= def2-SVP/J RI OPT

* xyz 2 5=
Fe =C2=A0-0.1136 =C2=A0 -0.9091 =C2=A0 0.0000 =C2=A0<= /div>
O =C2=A0-0.1136 =C2=A0 0.9109 =C2=A0 0.0000 =C2=A0
H =C2=A00.5055 =C2=A0 1.2122 =C2=A0 -0.7127 =C2=A0
<= /div>
O =C2=A01.7064 =C2=A0 -0.9091 =C2=A0 0.0000=C2=A0
H =C2=A02.0628 =C2=A0 -1.3124 =C2=A00.8307 =C2=A0
O =C2=A0-0.1136 =C2=A0 -0.9091 =C2=A0 -1.8200 =C2=A0
H =C2=A0-0.4817 =C2=A0 -1.7682 =C2=A0 -2.1477 =C2=A0
=
O =C2=A0-0.1136 =C2=A0 -2.7291 =C2=A0 0.0000 =C2=A0
H =C2=A0-0.8413 =C2=A0 -3.0457 =C2=A0 0.5936 =C2=A0
O =C2=A0-1.9336 =C2=A0 -0.9091 =C2=A0 0.0000 =C2=A0
H= =C2=A0-2.2569 =C2=A0 -1.5900 =C2=A0 -0.6429 =C2=A0
O = =C2=A0-0.1136 =C2=A0 -0.9091 =C2=A0 1.8200 =C2=A0
H = =C2=A0-1.0440 =C2=A0 -0.9414 =C2=A0 2.1566 =C2=A0
H = =C2=A0-2.2613 =C2=A0 -0.0487 =C2=A0 -0.3649 =C2=A0
H = =C2=A00.7122 =C2=A0 -3.0886 =C2=A0 0.4108 =C2=A0=C2=A0
H =C2=A0-0.7542 =C2=A0 -0.2257 =C2=A0 -2.1427 =C2=A0
= H =C2=A02.0192 =C2=A0 -1.5032 =C2=A0 -0.7289 =C2=A0
H = =C2=A00.3089 =C2=A0 -1.7285 =C2=A0 2.1807 =C2=A0
H =C2= =A00.3233 =C2=A0 1.2180 =C2=A0 0.8341=C2=A0

The final geometry was:

19
Coordinates from ORCA-job henrique
=C2=A0 Fe =C2=A0-0.11482914804579 =C2=A0 =C2=A0 -0.99898881384030 =C2=A0 = =C2=A0 =C2=A00.01280473507903
=C2=A0 O =C2=A0 -0.03797= 890317676 =C2=A0 =C2=A0 =C2=A01.12725330670366 =C2=A0 =C2=A0 =C2=A00.091134= 64987005
=C2=A0 H =C2=A0 0.31083659537254 =C2=A0 =C2= =A0 =C2=A01.78452966025993 =C2=A0 =C2=A0 -0.54565895759904
=
=C2=A0 O =C2=A0 1.99284055821045 =C2=A0 =C2=A0 -1.31254504367236 =C2= =A0 =C2=A0 -0.04664015295975
=C2=A0 H =C2=A0 2.6933637= 0185558 =C2=A0 =C2=A0 -1.12136321264021 =C2=A0 =C2=A0 =C2=A00.6104982126327= 6
=C2=A0 O =C2=A0 0.05063542256816 =C2=A0 =C2=A0 -1.11= 212653555250 =C2=A0 =C2=A0 -2.12809609183420
=C2=A0 H = =C2=A0 0.04418819767799 =C2=A0 =C2=A0 -1.99707132351153 =C2=A0 =C2=A0 -2.54= 826327918517
=C2=A0 O =C2=A0 -0.29419275475747 =C2=A0 = =C2=A0 -3.14125720446144 =C2=A0 =C2=A0 -0.07858160611699
=C2=A0 H =C2=A0 -0.96436975809932 =C2=A0 =C2=A0 -3.72530255201236 =C2=A0= =C2=A0 =C2=A00.33244101741828
=C2=A0 O =C2=A0 -2.2614= 2525122919 =C2=A0 =C2=A0 -0.78883658198692 =C2=A0 =C2=A0 =C2=A00.0927964270= 7016
=C2=A0 H =C2=A0 -2.95021025610415 =C2=A0 =C2=A0 -= 1.32741902773937 =C2=A0 =C2=A0 -0.34836440620698
=C2= =A0 O =C2=A0 -0.24670193813651 =C2=A0 =C2=A0 -0.82573691467944 =C2=A0 =C2= =A0 =C2=A02.15274053553219
=C2=A0 H =C2=A0 -1.13882795= 883816 =C2=A0 =C2=A0 -0.72774936727225 =C2=A0 =C2=A0 =C2=A02.54567658190518=
=C2=A0 H =C2=A0 -2.61828237653998 =C2=A0 =C2=A0 =C2= =A00.12358557826858 =C2=A0 =C2=A0 =C2=A00.10003830923878
=C2=A0 H =C2=A0 0.53733380791489 =C2=A0 =C2=A0 -3.65939706214327 =C2=A0 = =C2=A0 -0.07331728711664
=C2=A0 H =C2=A0 -0.3014552832= 3153 =C2=A0 =C2=A0 -0.50453464577781 =C2=A0 =C2=A0 -2.81050269334569
<= /div>
=C2=A0 H =C2=A0 2.43474322695317 =C2=A0 =C2=A0 -1.2710245670= 1369 =C2=A0 =C2=A0 -0.92027399249263
=C2=A0 H =C2=A0 0= .29489571554993 =C2=A0 =C2=A0 -1.24454939527192 =C2=A0 =C2=A0 =C2=A02.85286= 706915184
=C2=A0 H =C2=A0 0.06673640205614 =C2=A0 =C2= =A0 =C2=A01.53663370234320 =C2=A0 =C2=A0 =C2=A00.97540092895883
=


If I'm reading your MOP= AC input correctly you would need to re-run the above using implicit solvat= ion, but it should work fine and then a frequency/thermo calculation would = be feasible from that point.


Good l= uck,
Brian



On Fri, Sep 19, 2014 at 7:11 A= M, Henrique C. S. Junior henriquecsj^^^gmail.c= om <owner-chemistry^_^ccl.net> wrote:
The same happens with ORCA as well.
=C2=A0
<= div>---
Henrique C. S. Junior
Qu=C3=ADmica Industrial - UFRRJ
Ce= ntro de Processamento de Dados - PMP


On Wednesday, September 17, = 2014 12:27 PM, "Henrique Castro Silva Junior henriquecsj|,|gmail.com" <owner-chemistry= *ccl.net> wrote:



Sent to CCL by: "Henrique Castro Silva= Junior" [henriquecsj**= gmail.com]
Hi, I am an undergraduate in Chemistry from Brazil, writi= ng my thesis as
a requirement to receive my graduation. Im working in t= hermodynamic (and
MO) descriptions that takes place in [Fe(OH2)6]2+ --&= gt; [Fe(OH2)6]3+,
mostly using computational chemistry softwares.
I = have decided to use MOPAC2012 and Gabedit (as a GUI), but Im having
pro= blems in getting realistic values. Here is my input:

* =3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D
* Input file for Mopac
* =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
PM7 THERMO ROT= =3D1=C2=A0 EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet=C2=A0 BONDS AUX <= br>Mopac file generated by Gabedit
Fe=C2=A0 -0.1136=C2=A0 1 -0.9091=C2= =A0 1 0.0000=C2=A0 1
O=C2=A0 -0.1136=C2=A0 1 0.9109=C2=A0 1 0.0000=C2=A0= 1
H=C2=A0 0.5055=C2=A0 1 1.2122=C2=A0 1 -0.7127=C2=A0 1
O=C2=A0 1.70= 64=C2=A0 1 -0.9091=C2=A0 1 0.0000=C2=A0 1
H=C2=A0 2.0628=C2=A0 1 -1.3124=C2=A0 1 0.8307=C2=A0 1
O=C2=A0 -0.1= 136=C2=A0 1 -0.9091=C2=A0 1 -1.8200=C2=A0 1
H=C2=A0 -0.4817=C2=A0 1 -1.7= 682=C2=A0 1 -2.1477=C2=A0 1
O=C2=A0 -0.1136=C2=A0 1 -2.7291=C2=A0 1 0.00= 00=C2=A0 1
H=C2=A0 -0.8413=C2=A0 1 -3.0457=C2=A0 1 0.5936=C2=A0 1
O= =C2=A0 -1.9336=C2=A0 1 -0.9091=C2=A0 1 0.0000=C2=A0 1
H=C2=A0 -2.2569=C2= =A0 1 -1.5900=C2=A0 1 -0.6429=C2=A0 1
O=C2=A0 -0.1136=C2=A0 1 -0.9091=C2= =A0 1 1.8200=C2=A0 1
H=C2=A0 -1.0440=C2=A0 1 -0.9414=C2=A0 1 2.1566=C2= =A0 1
H=C2=A0 -2.2613=C2=A0 1 -0.0487=C2=A0 1 -0.3649=C2=A0 1
H=C2=A0= 0.7122=C2=A0 1 -3.0886=C2=A0 1 0.4108=C2=A0 1
H=C2=A0 -0.7542=C2=A0 1 -= 0.2257=C2=A0 1 -2.1427=C2=A0 1
H=C2=A0 2.0192=C2=A0 1 -1.5032=C2=A0 1 -0= .7289=C2=A0 1
H=C2=A0 0.3089=C2=A0 1 -1.7285=C2=A0 1 2.1807=C2=A0 1
H= =C2=A0 0.3233=C2=A0 1 1.2180=C2=A0 1 0.8341=C2=A0 1

The result is th= is:

GRADIENT NORM =3D 298.62520
** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED,
(LIMIT=3D10) **
EITHER ADD &#= 39;LET' OR REDUCE GRADIENT
USING 'TS' OR OTHER GEOMETRY OPT= IMIZER

If I add the keyword LET the calculation goes on, returning t= his:
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 HEAT OF FORMATION =3D=C2=A0 =C2= =A0 -39.019942 KCALS/MOLE

With bond distance of ~1,82 A (much less = than what is expected, right?).
Then, I tried to perform an optimization= first, to reduce the gradient
and do not use LET:
PM7 XYZ=C2=A0 EPS= =3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet=C2=A0 BONDS AUX

The resu= lt is a fragmentation, [Fe(OH)6] + 6H and the same result (the
fragment= ation) goes with Gaussian09.
Any help will be very much appreciated and = Im sorry if Im making some
obvious and stupid mistake here, but most of= my knowledge on
computational chemistry Ive learned by myself.

=

-=3D This is automatically added to each message by the mailing scr= ipt =3D-the stran= ge characters on the top line to the * sign. You can also
look up the X-= Original-From: line in the mail header.

E-mail to subscribers: CHEMISTRY*ccl.net or = use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_mes= sage

E-mail to administrators: CHEMISTRY-REQUEST*ccl.net or use
=C2= =A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Se= arch Messages: http://www.ccl.net/chemistry/searchccl/index.shtml=
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/




=

--f46d041826d4b5b01205036b1055-- From owner-chemistry@ccl.net Fri Sep 19 10:08:01 2014 From: "Sayed Muktar Hossain smh10 . iitbbs.ac.in" To: CCL Subject: CCL: TDDFT related Message-Id: <-50514-140919095135-28403-inCN9HnBEyEq/ikeZlPxSg#%#server.ccl.net> X-Original-From: "Sayed Muktar Hossain" Date: Fri, 19 Sep 2014 09:51:33 -0400 Sent to CCL by: "Sayed Muktar Hossain" [smh10{=}iitbbs.ac.in] Dear sir, I'm facing problem in optimazation of a molecule in excited state in solvent medium in G09. Using optimized structure of a molecule in ground state in same solvent, I was just trying to determine the vertical energy calculation. It was showing error "CISAX needs 72591 more words of memory. Error termination via Lnk1e in C:\G09W\l914.exe". My input route section was # B3LYP/6-31G(d) TD=NStates=6 SCRF=(Solvent=methanol) but it was showing that problem after few minutes. Infact I want to determine the energy of a molecule in excited state in methanol medium & already I have optimised the same molecule in gas phase as well as in methanol medium in ground state.Please help me, what are the steps. I'm very new in this field From owner-chemistry@ccl.net Fri Sep 19 10:42:00 2014 From: "John McKelvey jmmckel]-[gmail.com" To: CCL Subject: CCL:G: MOPAC - Problem with Iron complex and gradients Message-Id: <-50515-140919101713-10148-OaJC3SQby+alT0+DmFFRqQ__server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a11c1cee60ab14b05036bc143 Date: Fri, 19 Sep 2014 10:16:58 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel:_:gmail.com] --001a11c1cee60ab14b05036bc143 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable It optimized fine with MOPAC12 in vacuum and in solution. John On Fri, Sep 19, 2014 at 9:27 AM, Brian Skinn bskinn-*-alum.mit.edu < owner-chemistry]|[ccl.net> wrote: > I have little experience with semi-empirical force field methods, but it > seems to me unless you have one that is specifically parameterized to > handle transition metal coordination compounds, oxygen is likely to rejec= t > bonded atoms until it is down to two, much like what you're seeing with t= he > explusion of the six H atoms. > > Have you tried optimizing with a lightweight DFT method? A rough > (gas-phase) geometry optimization of your hexaaquo-Fe(II) species using P= BE > and the def2-SVP Karlsruhe basis set converged smoothly for me in ORCA > v3.0.2 Win7 after about 20min with the following input: > > ! UKS PBE def2-SVP def2-SVP/J RI OPT > > * xyz 2 5 > Fe -0.1136 -0.9091 0.0000 > O -0.1136 0.9109 0.0000 > H 0.5055 1.2122 -0.7127 > O 1.7064 -0.9091 0.0000 > H 2.0628 -1.3124 0.8307 > O -0.1136 -0.9091 -1.8200 > H -0.4817 -1.7682 -2.1477 > O -0.1136 -2.7291 0.0000 > H -0.8413 -3.0457 0.5936 > O -1.9336 -0.9091 0.0000 > H -2.2569 -1.5900 -0.6429 > O -0.1136 -0.9091 1.8200 > H -1.0440 -0.9414 2.1566 > H -2.2613 -0.0487 -0.3649 > H 0.7122 -3.0886 0.4108 > H -0.7542 -0.2257 -2.1427 > H 2.0192 -1.5032 -0.7289 > H 0.3089 -1.7285 2.1807 > H 0.3233 1.2180 0.8341 > > > > The final geometry was: > > 19 > Coordinates from ORCA-job henrique > Fe -0.11482914804579 -0.99898881384030 0.01280473507903 > O -0.03797890317676 1.12725330670366 0.09113464987005 > H 0.31083659537254 1.78452966025993 -0.54565895759904 > O 1.99284055821045 -1.31254504367236 -0.04664015295975 > H 2.69336370185558 -1.12136321264021 0.61049821263276 > O 0.05063542256816 -1.11212653555250 -2.12809609183420 > H 0.04418819767799 -1.99707132351153 -2.54826327918517 > O -0.29419275475747 -3.14125720446144 -0.07858160611699 > H -0.96436975809932 -3.72530255201236 0.33244101741828 > O -2.26142525122919 -0.78883658198692 0.09279642707016 > H -2.95021025610415 -1.32741902773937 -0.34836440620698 > O -0.24670193813651 -0.82573691467944 2.15274053553219 > H -1.13882795883816 -0.72774936727225 2.54567658190518 > H -2.61828237653998 0.12358557826858 0.10003830923878 > H 0.53733380791489 -3.65939706214327 -0.07331728711664 > H -0.30145528323153 -0.50453464577781 -2.81050269334569 > H 2.43474322695317 -1.27102456701369 -0.92027399249263 > H 0.29489571554993 -1.24454939527192 2.85286706915184 > H 0.06673640205614 1.53663370234320 0.97540092895883 > > > > If I'm reading your MOPAC input correctly you would need to re-run the > above using implicit solvation, but it should work fine and then a > frequency/thermo calculation would be feasible from that point. > > > Good luck, > Brian > > > > On Fri, Sep 19, 2014 at 7:11 AM, Henrique C. S. Junior henriquecsj^^^ > gmail.com wrote: > >> The same happens with ORCA as well. >> >> --- >> *Henrique C. S. Junior* >> Qu=C3=ADmica Industrial - UFRRJ >> Centro de Processamento de Dados - PMP >> >> >> On Wednesday, September 17, 2014 12:27 PM, "Henrique Castro Silva >> Junior henriquecsj|,|gmail.com" wrote: >> >> >> >> Sent to CCL by: "Henrique Castro Silva Junior" [henriquecsj**gmail.com] >> Hi, I am an undergraduate in Chemistry from Brazil, writing my thesis as >> a requirement to receive my graduation. Im working in thermodynamic (and >> MO) descriptions that takes place in [Fe(OH2)6]2+ --> [Fe(OH2)6]3+, >> mostly using computational chemistry softwares. >> I have decided to use MOPAC2012 and Gabedit (as a GUI), but Im having >> problems in getting realistic values. Here is my input: >> >> * =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D >> * Input file for Mopac >> * =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D >> PM7 THERMO ROT=3D1 EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet BOND= S AUX >> Mopac file generated by Gabedit >> Fe -0.1136 1 -0.9091 1 0.0000 1 >> O -0.1136 1 0.9109 1 0.0000 1 >> H 0.5055 1 1.2122 1 -0.7127 1 >> O 1.7064 1 -0.9091 1 0.0000 1 >> H 2.0628 1 -1.3124 1 0.8307 1 >> O -0.1136 1 -0.9091 1 -1.8200 1 >> H -0.4817 1 -1.7682 1 -2.1477 1 >> O -0.1136 1 -2.7291 1 0.0000 1 >> H -0.8413 1 -3.0457 1 0.5936 1 >> O -1.9336 1 -0.9091 1 0.0000 1 >> H -2.2569 1 -1.5900 1 -0.6429 1 >> O -0.1136 1 -0.9091 1 1.8200 1 >> H -1.0440 1 -0.9414 1 2.1566 1 >> H -2.2613 1 -0.0487 1 -0.3649 1 >> H 0.7122 1 -3.0886 1 0.4108 1 >> H -0.7542 1 -0.2257 1 -2.1427 1 >> H 2.0192 1 -1.5032 1 -0.7289 1 >> H 0.3089 1 -1.7285 1 2.1807 1 >> H 0.3233 1 1.2180 1 0.8341 1 >> >> The result is this: >> >> GRADIENT NORM =3D 298.62520 >> ** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, >> (LIMIT=3D10) ** >> EITHER ADD 'LET' OR REDUCE GRADIENT >> USING 'TS' OR OTHER GEOMETRY OPTIMIZER >> >> If I add the keyword LET the calculation goes on, returning this: >> HEAT OF FORMATION =3D -39.019942 KCALS/MOLE >> >> With bond distance of ~1,82 A (much less than what is expected, right?). >> Then, I tried to perform an optimization first, to reduce the gradient >> and do not use LET: >> PM7 XYZ EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet BONDS AUX >> >> The result is a fragmentation, [Fe(OH)6] + 6H and the same result (the >> fragmentation) goes with Gaussian09. >> Any help will be very much appreciated and Im sorry if Im making some >> obvious and stupid mistake here, but most of my knowledge on >> computational chemistry Ive learned by myself. >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D-the >> strange characters on the top line to the * sign. You can also>> >> E-mail to subscribers: CHEMISTRY*ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST*ccl.net or use>> >> >> >> >> > --=20 John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel]|[gmail.com --001a11c1cee60ab14b05036bc143 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
It optimized fine with MOPAC12 in vacuum and in solution.<= div>
John

On Fri, Sep 19, 2014 at 9:27 AM, Brian Skinn bskinn-*-alum.mit.edu <owner-chemistry]|[ccl.n= et> wrote:
I have little experience with semi-empirical force field methods, but it s= eems to me unless you have one that is specifically parameterized to handle= transition metal coordination compounds, oxygen is likely to reject bonded= atoms until it is down to two, much like what you're seeing with the e= xplusion of the six H atoms.

Have you tried optimizing w= ith a lightweight DFT method? =C2=A0A rough (gas-phase) geometry optimizati= on of your hexaaquo-Fe(II) species using PBE and the def2-SVP Karlsruhe bas= is set converged smoothly for me in ORCA v3.0.2 Win7 after about 20min with= the following input:

! UKS PBE def2-SVP def2-SVP/J RI O= PT

* xyz 2 5
Fe =C2=A0-0.1136 =C2=A0 -0.9091 =C2=A0 0.0000 =C2=A0
=
O =C2=A0-0.1136 =C2=A0 0.9109 =C2=A0 0.0000 =C2=A0
H =C2=A00.5055 =C2=A0 1.2122 =C2=A0 -0.7127 =C2=A0
O= =C2=A01.7064 =C2=A0 -0.9091 =C2=A0 0.0000=C2=A0
H =C2= =A02.0628 =C2=A0 -1.3124 =C2=A00.8307 =C2=A0
O =C2=A0-= 0.1136 =C2=A0 -0.9091 =C2=A0 -1.8200 =C2=A0
H =C2=A0-0= .4817 =C2=A0 -1.7682 =C2=A0 -2.1477 =C2=A0
O =C2=A0-0.= 1136 =C2=A0 -2.7291 =C2=A0 0.0000 =C2=A0
H =C2=A0-0.84= 13 =C2=A0 -3.0457 =C2=A0 0.5936 =C2=A0
O =C2=A0-1.9336= =C2=A0 -0.9091 =C2=A0 0.0000 =C2=A0
H =C2=A0-2.2569 = =C2=A0 -1.5900 =C2=A0 -0.6429 =C2=A0
O =C2=A0-0.1136 = =C2=A0 -0.9091 =C2=A0 1.8200 =C2=A0
H =C2=A0-1.0440 = =C2=A0 -0.9414 =C2=A0 2.1566 =C2=A0
H =C2=A0-2.2613 = =C2=A0 -0.0487 =C2=A0 -0.3649 =C2=A0
H =C2=A00.7122 = =C2=A0 -3.0886 =C2=A0 0.4108 =C2=A0=C2=A0
H =C2=A0-0.7= 542 =C2=A0 -0.2257 =C2=A0 -2.1427 =C2=A0
H =C2=A02.019= 2 =C2=A0 -1.5032 =C2=A0 -0.7289 =C2=A0
H =C2=A00.3089 = =C2=A0 -1.7285 =C2=A0 2.1807 =C2=A0
H =C2=A00.3233 =C2= =A0 1.2180 =C2=A0 0.8341=C2=A0

=
The final geometry was:

19
Coordinates from ORCA-job henrique
=C2=A0 Fe = =C2=A0-0.11482914804579 =C2=A0 =C2=A0 -0.99898881384030 =C2=A0 =C2=A0 =C2= =A00.01280473507903
=C2=A0 O =C2=A0 -0.03797890317676 = =C2=A0 =C2=A0 =C2=A01.12725330670366 =C2=A0 =C2=A0 =C2=A00.09113464987005
=C2=A0 H =C2=A0 0.31083659537254 =C2=A0 =C2=A0 =C2=A01.= 78452966025993 =C2=A0 =C2=A0 -0.54565895759904
=C2=A0 = O =C2=A0 1.99284055821045 =C2=A0 =C2=A0 -1.31254504367236 =C2=A0 =C2=A0 -0.= 04664015295975
=C2=A0 H =C2=A0 2.69336370185558 =C2=A0= =C2=A0 -1.12136321264021 =C2=A0 =C2=A0 =C2=A00.61049821263276
<= div>
=C2=A0 O =C2=A0 0.05063542256816 =C2=A0 =C2=A0 -1.11212653555250 = =C2=A0 =C2=A0 -2.12809609183420
=C2=A0 H =C2=A0 0.0441= 8819767799 =C2=A0 =C2=A0 -1.99707132351153 =C2=A0 =C2=A0 -2.54826327918517<= /div>
=C2=A0 O =C2=A0 -0.29419275475747 =C2=A0 =C2=A0 -3.141= 25720446144 =C2=A0 =C2=A0 -0.07858160611699
=C2=A0 H = =C2=A0 -0.96436975809932 =C2=A0 =C2=A0 -3.72530255201236 =C2=A0 =C2=A0 =C2= =A00.33244101741828
=C2=A0 O =C2=A0 -2.26142525122919 = =C2=A0 =C2=A0 -0.78883658198692 =C2=A0 =C2=A0 =C2=A00.09279642707016
<= /div>
=C2=A0 H =C2=A0 -2.95021025610415 =C2=A0 =C2=A0 -1.327419027= 73937 =C2=A0 =C2=A0 -0.34836440620698
=C2=A0 O =C2=A0 = -0.24670193813651 =C2=A0 =C2=A0 -0.82573691467944 =C2=A0 =C2=A0 =C2=A02.152= 74053553219
=C2=A0 H =C2=A0 -1.13882795883816 =C2=A0 = =C2=A0 -0.72774936727225 =C2=A0 =C2=A0 =C2=A02.54567658190518
=C2=A0 H =C2=A0 -2.61828237653998 =C2=A0 =C2=A0 =C2=A00.12358557826= 858 =C2=A0 =C2=A0 =C2=A00.10003830923878
=C2=A0 H =C2= =A0 0.53733380791489 =C2=A0 =C2=A0 -3.65939706214327 =C2=A0 =C2=A0 -0.07331= 728711664
=C2=A0 H =C2=A0 -0.30145528323153 =C2=A0 =C2= =A0 -0.50453464577781 =C2=A0 =C2=A0 -2.81050269334569
= =C2=A0 H =C2=A0 2.43474322695317 =C2=A0 =C2=A0 -1.27102456701369 =C2=A0 =C2= =A0 -0.92027399249263
=C2=A0 H =C2=A0 0.29489571554993= =C2=A0 =C2=A0 -1.24454939527192 =C2=A0 =C2=A0 =C2=A02.85286706915184
=
=C2=A0 H =C2=A0 0.06673640205614 =C2=A0 =C2=A0 =C2=A01.5366= 3370234320 =C2=A0 =C2=A0 =C2=A00.97540092895883


If I'm reading your MOPAC input correct= ly you would need to re-run the above using implicit solvation, but it shou= ld work fine and then a frequency/thermo calculation would be feasible from= that point.


Good luck,
B= rian


On Fri, Sep 19, 2014 at= 7:11 AM, Henrique C. S. Junior henriquecsj^^^gmail.com <owner-chemistry.:.ccl.net>= wrote:
Th= e same happens with ORCA as well.
=C2=A0
---
= Henrique = C. S. Junior
Qu=C3=ADmica Industrial - UFRRJ
Centro de Pro= cessamento de Dados - PMP


<= div style=3D"display:block">
On W= ednesday, September 17, 2014 12:27 PM, "Henrique Castro Silva Junior h= enriquecsj|,|gmail.com&q= uot; <owner-chemistry*ccl.n= et> wrote:



Sent to CCL by: "Henrique Castro Silva Junior" [h= enriquecsj**gmail.com]Hi, I am an undergraduate in Chemistry from Brazil, writing my thesis as =
a requirement to receive my graduation. Im working in thermodynamic (an= d
MO) descriptions that takes place in [Fe(OH2)6]2+ --> [Fe(OH2)6]3+= ,
mostly using computational chemistry softwares.
I have decided to = use MOPAC2012 and Gabedit (as a GUI), but Im having
problems in getting= realistic values. Here is my input:

* =3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
* Inp= ut file for Mopac
* =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
PM7 THERMO ROT=3D1=C2=A0 EPS= =3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet=C2=A0 BONDS AUX
Mopac file = generated by Gabedit
Fe=C2=A0 -0.1136=C2=A0 1 -0.9091=C2=A0 1 0.0000=C2= =A0 1
O=C2=A0 -0.1136=C2=A0 1 0.9109=C2=A0 1 0.0000=C2=A0 1
H=C2=A0 0= .5055=C2=A0 1 1.2122=C2=A0 1 -0.7127=C2=A0 1
O=C2=A0 1.7064=C2=A0 1 -0.9= 091=C2=A0 1 0.0000=C2=A0 1
H=C2=A0 2.0628=C2=A0 1 -1.3124=C2=A0 1 0.8307=C2=A0 1
O=C2=A0 -0.1= 136=C2=A0 1 -0.9091=C2=A0 1 -1.8200=C2=A0 1
H=C2=A0 -0.4817=C2=A0 1 -1.7= 682=C2=A0 1 -2.1477=C2=A0 1
O=C2=A0 -0.1136=C2=A0 1 -2.7291=C2=A0 1 0.00= 00=C2=A0 1
H=C2=A0 -0.8413=C2=A0 1 -3.0457=C2=A0 1 0.5936=C2=A0 1
O= =C2=A0 -1.9336=C2=A0 1 -0.9091=C2=A0 1 0.0000=C2=A0 1
H=C2=A0 -2.2569=C2= =A0 1 -1.5900=C2=A0 1 -0.6429=C2=A0 1
O=C2=A0 -0.1136=C2=A0 1 -0.9091=C2= =A0 1 1.8200=C2=A0 1
H=C2=A0 -1.0440=C2=A0 1 -0.9414=C2=A0 1 2.1566=C2= =A0 1
H=C2=A0 -2.2613=C2=A0 1 -0.0487=C2=A0 1 -0.3649=C2=A0 1
H=C2=A0= 0.7122=C2=A0 1 -3.0886=C2=A0 1 0.4108=C2=A0 1
H=C2=A0 -0.7542=C2=A0 1 -= 0.2257=C2=A0 1 -2.1427=C2=A0 1
H=C2=A0 2.0192=C2=A0 1 -1.5032=C2=A0 1 -0= .7289=C2=A0 1
H=C2=A0 0.3089=C2=A0 1 -1.7285=C2=A0 1 2.1807=C2=A0 1
H= =C2=A0 0.3233=C2=A0 1 1.2180=C2=A0 1 0.8341=C2=A0 1

The result is th= is:

GRADIENT NORM =3D 298.62520
** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED,
(LIMIT=3D10) **
EITHER ADD &#= 39;LET' OR REDUCE GRADIENT
USING 'TS' OR OTHER GEOMETRY OPT= IMIZER

If I add the keyword LET the calculation goes on, returning t= his:
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 HEAT OF FORMATION =3D=C2=A0 =C2= =A0 -39.019942 KCALS/MOLE

With bond distance of ~1,82 A (much less = than what is expected, right?).
Then, I tried to perform an optimization= first, to reduce the gradient
and do not use LET:
PM7 XYZ=C2=A0 EPS= =3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet=C2=A0 BONDS AUX

The resu= lt is a fragmentation, [Fe(OH)6] + 6H and the same result (the
fragment= ation) goes with Gaussian09.
Any help will be very much appreciated and = Im sorry if Im making some
obvious and stupid mistake here, but most of= my knowledge on
computational chemistry Ive learned by myself.

=

-=3D This is automatically added to each message by the= mailing script =3D-the strange characters on the top line to the * = sign. You can also
look up the X-Original-From: line in= the mail header.

E-mail to subscribers: CHEMISTRY*ccl.net or use:
=C2=A0 =C2=A0 = =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-ma= il to administrators: CHEMISTRY-REQUEST*ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message
=C2=A0 =C2= =A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Se= arch Messages: http://www.ccl.net/chemistry/searchccl/index.shtml=
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/




=




--
John McKelve= y
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel]|[gmail.com --001a11c1cee60ab14b05036bc143-- From owner-chemistry@ccl.net Fri Sep 19 12:27:00 2014 From: "Ambrish K Srivastava ambrishphysics-#-gmail.com" To: CCL Subject: CCL: TDDFT related Message-Id: <-50516-140919122440-32376-3TgYo+kO+o25EP5vBSGDhA[-]server.ccl.net> X-Original-From: Ambrish K Srivastava Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 19 Sep 2014 21:54:35 +0530 MIME-Version: 1.0 Sent to CCL by: Ambrish K Srivastava [ambrishphysics _ gmail.com] Dear Sayed, The problem is associated with the allocated memory. Try to increase the "memory limit". Hope this helps! Ambrish K. Srivastava University of Lucknow On 9/19/14, Sayed Muktar Hossain smh10 . iitbbs.ac.in wrote: > > Sent to CCL by: "Sayed Muktar Hossain" [smh10{=}iitbbs.ac.in] > Dear sir, > I'm facing problem in optimazation of a molecule in excited state in solvent > > medium in G09. Using optimized structure of a molecule in ground state in > same > solvent, I was just trying to determine the vertical energy calculation. It > > was showing error "CISAX needs 72591 more words of memory. > Error termination via Lnk1e in C:\G09W\l914.exe". My input route section > was > # B3LYP/6-31G(d) TD=NStates=6 SCRF=(Solvent=methanol) but it was showing > that > problem after few minutes. > Infact I want to determine the energy of a molecule in excited state in > methanol medium & already I have optimised the same molecule in gas phase as > > well as in methanol medium in ground state.Please help me, what are the > steps. > I'm very new in this field> > > -- *Ambrish K. Srivastava CSIR Junior Research Fellow Department of Physics University of Lucknow Lucknow, India-226007* From owner-chemistry@ccl.net Fri Sep 19 13:03:00 2014 From: "may abdelghani may01dz^-^yahoo.fr" To: CCL Subject: CCL: Re : CCL: Question abaut NBO analysis calculation in GENNBO 5.0 Message-Id: <-50517-140919130135-14827-0zVRC7s7OZUi+F5zxCSkxw[A]server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 19 Sep 2014 18:01:24 +0100 MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz.:.yahoo.fr] Hi, It's easy with the ORCA (http://cec.mpg.de/home.html) program: 1.install GENNBO 5.0 normaly (install it in the folder"C:/gennbo", for exemple) 2.link GENNBO 5.0 to ORCA by typing the folowing command (in CMD): set NBOEXE="C:/gennbo" 3.In the same CMD box(Which is typted on the link command), calling ORCA by typing the command: C:/path to ORCA/ORCA.exe input.inp > output.out *.*47 file will appear in the same folder with the same name of your input file For more information briefed on the ORCA forum -------------------------------------------- En date de : Jeu 18.9.14, Adel Reisi areisi{=}kashanu.ac.ir a écrit : Objet: CCL: Question abaut NBO analysis calculation in GENNBO 5.0 À: "Abdelghani, May " Date: Jeudi 18 septembre 2014, 10h49 Sent to CCL by: "Adel  Reisi" [areisi]~[kashanu.ac.ir] Dear... I want to do an NBO calculation  in GENNBO 5.0 and I need to ***.47 file but I can not create it in windows. Please help to me, if it is possible to you.                     From owner-chemistry@ccl.net Fri Sep 19 13:38:00 2014 From: "John McKelvey jmmckel:_:gmail.com" To: CCL Subject: CCL:G: MOPAC - Problem with Iron complex and gradients Message-Id: <-50518-140919100656-2761-ZY/7HEncFmbVLSTqt46L5Q[]server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a11c1f546c6507d05036b9c9b Date: Fri, 19 Sep 2014 10:06:50 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel _ gmail.com] --001a11c1f546c6507d05036b9c9b Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 1) First, optimize the geometry with xyz PM7 ef scfcrt=3D1.d-10 UHF CHARGE=3D2 Quintet BONDS AUX & gnorm=3D0.1 let ddmin=3D0. DUMMY line Note: be sure there are 3 lines of text before the 'Fe" card 2: Carve a new input from the associated ".arc" file 3: Add solvent parameters to second line and re-optimize. 4: Redo 2 and add thermo info to second line and remove "ef" from line 1. John On Fri, Sep 19, 2014 at 7:11 AM, Henrique C. S. Junior henriquecsj^^^ gmail.com wrote: > The same happens with ORCA as well. > > --- > *Henrique C. S. Junior* > Qu=C3=ADmica Industrial - UFRRJ > Centro de Processamento de Dados - PMP > > > On Wednesday, September 17, 2014 12:27 PM, "Henrique Castro Silva > Junior henriquecsj|,|gmail.com" wrote: > > > > Sent to CCL by: "Henrique Castro Silva Junior" [henriquecsj**gmail.com] > Hi, I am an undergraduate in Chemistry from Brazil, writing my thesis as > a requirement to receive my graduation. Im working in thermodynamic (and > MO) descriptions that takes place in [Fe(OH2)6]2+ --> [Fe(OH2)6]3+, > mostly using computational chemistry softwares. > I have decided to use MOPAC2012 and Gabedit (as a GUI), but Im having > problems in getting realistic values. Here is my input: > > * =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D > * Input file for Mopac > * =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D > PM7 THERMO ROT=3D1 EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet BONDS= AUX > Mopac file generated by Gabedit > Fe -0.1136 1 -0.9091 1 0.0000 1 > O -0.1136 1 0.9109 1 0.0000 1 > H 0.5055 1 1.2122 1 -0.7127 1 > O 1.7064 1 -0.9091 1 0.0000 1 > H 2.0628 1 -1.3124 1 0.8307 1 > O -0.1136 1 -0.9091 1 -1.8200 1 > H -0.4817 1 -1.7682 1 -2.1477 1 > O -0.1136 1 -2.7291 1 0.0000 1 > H -0.8413 1 -3.0457 1 0.5936 1 > O -1.9336 1 -0.9091 1 0.0000 1 > H -2.2569 1 -1.5900 1 -0.6429 1 > O -0.1136 1 -0.9091 1 1.8200 1 > H -1.0440 1 -0.9414 1 2.1566 1 > H -2.2613 1 -0.0487 1 -0.3649 1 > H 0.7122 1 -3.0886 1 0.4108 1 > H -0.7542 1 -0.2257 1 -2.1427 1 > H 2.0192 1 -1.5032 1 -0.7289 1 > H 0.3089 1 -1.7285 1 2.1807 1 > H 0.3233 1 1.2180 1 0.8341 1 > > The result is this: > > GRADIENT NORM =3D 298.62520 > ** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, > (LIMIT=3D10) ** > EITHER ADD 'LET' OR REDUCE GRADIENT > USING 'TS' OR OTHER GEOMETRY OPTIMIZER > > If I add the keyword LET the calculation goes on, returning this: > HEAT OF FORMATION =3D -39.019942 KCALS/MOLE > > With bond distance of ~1,82 A (much less than what is expected, right?). > Then, I tried to perform an optimization first, to reduce the gradient > and do not use LET: > PM7 XYZ EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet BONDS AUX > > The result is a fragmentation, [Fe(OH)6] + 6H and the same result (the > fragmentation) goes with Gaussian09. > Any help will be very much appreciated and Im sorry if Im making some > obvious and stupid mistake here, but most of my knowledge on > computational chemistry Ive learned by myself. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> the strange characters on the top line to the * sign. You can also> > E-mail to subscribers: CHEMISTRY*ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST*ccl.net or use> > > > > --=20 John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel,+,gmail.com --001a11c1f546c6507d05036b9c9b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

1) First, optimize the geometry with
xyz PM7 ef scfcrt=3D1.d-10 UHF CHARGE=3D2 Quintet BONDS A= UX &
gnorm=3D0.1 let ddmin=3D0.
DUMMY lin= e

Note: be sure there are 3 lines of text before t= he 'Fe" card

2: Carve a new input from th= e associated ".arc" file

3: Add solvent = parameters to second line and re-optimize.

4: Redo= 2 and add thermo info to second line and remove "ef" from line 1= .



John

On Fri, Sep 19, 201= 4 at 7:11 AM, Henrique C. S. Junior henriquecsj^^^gmail.com <owner-chemistry,+,ccl.net> wrote:
=
The same happens with ORCA as well.
= =C2=A0
---
Henrique C. S. Junior
Qu=C3=ADmica Industrial = - UFRRJ
Centro de Processamento de Dados - PMP

On Wednesday, S= eptember 17, 2014 12:27 PM, "Henrique Castro Silva Junior henriquecsj|= ,|gmail.com" <ow= ner-chemistry*ccl.net> = wrote:



Sent to CCL by: "Henrique= Castro Silva Junior" [henriquecsj**gmail.com]
Hi, I am an undergraduate in Chemistry from = Brazil, writing my thesis as
a requirement to receive my graduation. Im= working in thermodynamic (and
MO) descriptions that takes place in [Fe= (OH2)6]2+ --> [Fe(OH2)6]3+,
mostly using computational chemistry sof= twares.
I have decided to use MOPAC2012 and Gabedit (as a GUI), but Im h= aving
problems in getting realistic values. Here is my input:

* = =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D
* Input file for Mopac
* =3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
PM= 7 THERMO ROT=3D1=C2=A0 EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet=C2=A0= BONDS AUX
Mopac file generated by Gabedit
Fe=C2=A0 -0.1136=C2=A0 1 = -0.9091=C2=A0 1 0.0000=C2=A0 1
O=C2=A0 -0.1136=C2=A0 1 0.9109=C2=A0 1 0.= 0000=C2=A0 1
H=C2=A0 0.5055=C2=A0 1 1.2122=C2=A0 1 -0.7127=C2=A0 1
O= =C2=A0 1.7064=C2=A0 1 -0.9091=C2=A0 1 0.0000=C2=A0 1
H=C2=A0 2.0628=C2=A0 1 -1.3124=C2=A0 1 0.8307=C2=A0 1
O=C2=A0 -0.1= 136=C2=A0 1 -0.9091=C2=A0 1 -1.8200=C2=A0 1
H=C2=A0 -0.4817=C2=A0 1 -1.7= 682=C2=A0 1 -2.1477=C2=A0 1
O=C2=A0 -0.1136=C2=A0 1 -2.7291=C2=A0 1 0.00= 00=C2=A0 1
H=C2=A0 -0.8413=C2=A0 1 -3.0457=C2=A0 1 0.5936=C2=A0 1
O= =C2=A0 -1.9336=C2=A0 1 -0.9091=C2=A0 1 0.0000=C2=A0 1
H=C2=A0 -2.2569=C2= =A0 1 -1.5900=C2=A0 1 -0.6429=C2=A0 1
O=C2=A0 -0.1136=C2=A0 1 -0.9091=C2= =A0 1 1.8200=C2=A0 1
H=C2=A0 -1.0440=C2=A0 1 -0.9414=C2=A0 1 2.1566=C2= =A0 1
H=C2=A0 -2.2613=C2=A0 1 -0.0487=C2=A0 1 -0.3649=C2=A0 1
H=C2=A0= 0.7122=C2=A0 1 -3.0886=C2=A0 1 0.4108=C2=A0 1
H=C2=A0 -0.7542=C2=A0 1 -= 0.2257=C2=A0 1 -2.1427=C2=A0 1
H=C2=A0 2.0192=C2=A0 1 -1.5032=C2=A0 1 -0= .7289=C2=A0 1
H=C2=A0 0.3089=C2=A0 1 -1.7285=C2=A0 1 2.1807=C2=A0 1
H= =C2=A0 0.3233=C2=A0 1 1.2180=C2=A0 1 0.8341=C2=A0 1

The result is th= is:

GRADIENT NORM =3D 298.62520
** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED,
(LIMIT=3D10) **
EITHER ADD &#= 39;LET' OR REDUCE GRADIENT
USING 'TS' OR OTHER GEOMETRY OPT= IMIZER

If I add the keyword LET the calculation goes on, returning t= his:
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 HEAT OF FORMATION =3D=C2=A0 =C2= =A0 -39.019942 KCALS/MOLE

With bond distance of ~1,82 A (much less = than what is expected, right?).
Then, I tried to perform an optimization= first, to reduce the gradient
and do not use LET:
PM7 XYZ=C2=A0 EPS= =3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet=C2=A0 BONDS AUX

The resu= lt is a fragmentation, [Fe(OH)6] + 6H and the same result (the
fragment= ation) goes with Gaussian09.
Any help will be very much appreciated and = Im sorry if Im making some
obvious and stupid mistake here, but most of= my knowledge on
computational chemistry Ive learned by myself.

=

-=3D This is automatically added to each message by the mailing scr= ipt =3D-the stran= ge characters on the top line to the * sign. You can also
look up the X-= Original-From: line in the mail header.

E-mail to subscribers: CHEMISTRY*ccl.net or = use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_mes= sage

E-mail to administrators: CHEMISTRY-REQUEST*ccl.net or use
=C2= =A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Se= arch Messages: http://www.ccl.net/chemistry/searchccl/index.shtml=
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/




=



--
John McKelvey
10819 Middleford Pl
Ft W= ayne, IN 46818
260-489-2160
jmmc= kel,+,gmail.com --001a11c1f546c6507d05036b9c9b-- From owner-chemistry@ccl.net Fri Sep 19 14:13:00 2014 From: "John McKelvey jmmckel-$-gmail.com" To: CCL Subject: CCL:G: MOPAC - Problem with Iron complex and gradients Message-Id: <-50519-140919101352-7297-sGpDLK6s7hQEu9gfCShCAg:server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a11c11e285a024805036bb589 Date: Fri, 19 Sep 2014 10:13:42 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel-$-gmail.com] --001a11c11e285a024805036bb589 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Note that with *any* method/program for getting thermo data or for computing IR info the geometry *must* first be well optimized.. Often when using solvent optimizing first in the gas phase first can often help. John On Fri, Sep 19, 2014 at 10:06 AM, John McKelvey wrote: > > 1) First, optimize the geometry with > > xyz PM7 ef scfcrt=3D1.d-10 UHF CHARGE=3D2 Quintet BONDS AUX & > gnorm=3D0.1 let ddmin=3D0. > DUMMY line > > Note: be sure there are 3 lines of text before the 'Fe" card > > 2: Carve a new input from the associated ".arc" file > > 3: Add solvent parameters to second line and re-optimize. > > 4: Redo 2 and add thermo info to second line and remove "ef" from line 1. > > > > John > > On Fri, Sep 19, 2014 at 7:11 AM, Henrique C. S. Junior henriquecsj^^^ > gmail.com wrote: > >> The same happens with ORCA as well. >> >> --- >> *Henrique C. S. Junior* >> Qu=C3=ADmica Industrial - UFRRJ >> Centro de Processamento de Dados - PMP >> >> >> On Wednesday, September 17, 2014 12:27 PM, "Henrique Castro Silva >> Junior henriquecsj|,|gmail.com" wrote: >> >> >> >> Sent to CCL by: "Henrique Castro Silva Junior" [henriquecsj**gmail.com] >> Hi, I am an undergraduate in Chemistry from Brazil, writing my thesis as >> a requirement to receive my graduation. Im working in thermodynamic (and >> MO) descriptions that takes place in [Fe(OH2)6]2+ --> [Fe(OH2)6]3+, >> mostly using computational chemistry softwares. >> I have decided to use MOPAC2012 and Gabedit (as a GUI), but Im having >> problems in getting realistic values. Here is my input: >> >> * =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D >> * Input file for Mopac >> * =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D >> PM7 THERMO ROT=3D1 EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet BOND= S AUX >> Mopac file generated by Gabedit >> Fe -0.1136 1 -0.9091 1 0.0000 1 >> O -0.1136 1 0.9109 1 0.0000 1 >> H 0.5055 1 1.2122 1 -0.7127 1 >> O 1.7064 1 -0.9091 1 0.0000 1 >> H 2.0628 1 -1.3124 1 0.8307 1 >> O -0.1136 1 -0.9091 1 -1.8200 1 >> H -0.4817 1 -1.7682 1 -2.1477 1 >> O -0.1136 1 -2.7291 1 0.0000 1 >> H -0.8413 1 -3.0457 1 0.5936 1 >> O -1.9336 1 -0.9091 1 0.0000 1 >> H -2.2569 1 -1.5900 1 -0.6429 1 >> O -0.1136 1 -0.9091 1 1.8200 1 >> H -1.0440 1 -0.9414 1 2.1566 1 >> H -2.2613 1 -0.0487 1 -0.3649 1 >> H 0.7122 1 -3.0886 1 0.4108 1 >> H -0.7542 1 -0.2257 1 -2.1427 1 >> H 2.0192 1 -1.5032 1 -0.7289 1 >> H 0.3089 1 -1.7285 1 2.1807 1 >> H 0.3233 1 1.2180 1 0.8341 1 >> >> The result is this: >> >> GRADIENT NORM =3D 298.62520 >> ** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, >> (LIMIT=3D10) ** >> EITHER ADD 'LET' OR REDUCE GRADIENT >> USING 'TS' OR OTHER GEOMETRY OPTIMIZER >> >> If I add the keyword LET the calculation goes on, returning this: >> HEAT OF FORMATION =3D -39.019942 KCALS/MOLE >> >> With bond distance of ~1,82 A (much less than what is expected, right?). >> Then, I tried to perform an optimization first, to reduce the gradient >> and do not use LET: >> PM7 XYZ EPS=3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet BONDS AUX >> >> The result is a fragmentation, [Fe(OH)6] + 6H and the same result (the >> fragmentation) goes with Gaussian09. >> Any help will be very much appreciated and Im sorry if Im making some >> obvious and stupid mistake here, but most of my knowledge on >> computational chemistry Ive learned by myself. >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D->> the strange characters on the top line to the * sign. You can also>> >> E-mail to subscribers: CHEMISTRY*ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST*ccl.net or use>> >> >> >> >> > > > -- > John McKelvey > 10819 Middleford Pl > Ft Wayne, IN 46818 > 260-489-2160 > jmmckel],[gmail.com > --=20 John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel],[gmail.com --001a11c11e285a024805036bb589 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Note that with *any* method/program =C2=A0for getting ther= mo data or for computing IR info the geometry *must* first be well optimize= d.. =C2=A0Often when using solvent optimizing first in the gas phase first = can often help.

John

On Fri, Sep 19, 2014 at 10:06 AM, John Mc= Kelvey <jmmckel],[gmail.com> wrote:

1) First, optimize the geometry with

xyz PM7 ef scfcrt=3D1.d-10 UHF CHARGE=3D2 Quintet= BONDS AUX &
gnorm=3D0.1 let ddmin=3D0.
D= UMMY line

Note: be sure there are 3 lines of text = before the 'Fe" card

2: Carve a new input= from the associated ".arc" file

3: Add = solvent parameters to second line and re-optimize.

4: Redo 2 and add thermo info to second line and remove "ef" fro= m line 1.



John
=

On Fri, Sep 19, 2014 at 7:11 AM, Henrique C. S. Junior henrique= csj^^^gmail.com <= owner-chemistry],[ccl.net> wrote:
The sa= me happens with ORCA as well.
=C2=A0
---
Henrique C. S= . Junior
Qu=C3=ADmica Industrial - UFRRJ
Centro de Process= amento de Dados - PMP


On Wednesday, September 17, 2014 12:27 PM, = "Henrique Castro Silva Junior henriquecsj|,|gmail.com" <owner-chemistry*ccl.net> wrote:
<= br>

Sent to CCL by: "Henrique Castro Silva Junior" [= henriquecsj**gmail.com]<= br>Hi, I am an undergraduate in Chemistry from Brazil, writing my thesis as=
a requirement to receive my graduation. Im working in thermodynamic (a= nd
MO) descriptions that takes place in [Fe(OH2)6]2+ --> [Fe(OH2)6]3= +,
mostly using computational chemistry softwares.
I have decided to= use MOPAC2012 and Gabedit (as a GUI), but Im having
problems in gettin= g realistic values. Here is my input:

* =3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
* Inp= ut file for Mopac
* =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
PM7 THERMO ROT=3D1=C2=A0 EPS= =3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet=C2=A0 BONDS AUX
Mopac file = generated by Gabedit
Fe=C2=A0 -0.1136=C2=A0 1 -0.9091=C2=A0 1 0.0000=C2= =A0 1
O=C2=A0 -0.1136=C2=A0 1 0.9109=C2=A0 1 0.0000=C2=A0 1
H=C2=A0 0= .5055=C2=A0 1 1.2122=C2=A0 1 -0.7127=C2=A0 1
O=C2=A0 1.7064=C2=A0 1 -0.9= 091=C2=A0 1 0.0000=C2=A0 1
H=C2=A0 2.0628=C2=A0 1 -1.3124=C2=A0 1 0.8307=C2=A0 1
O=C2=A0 -0.1= 136=C2=A0 1 -0.9091=C2=A0 1 -1.8200=C2=A0 1
H=C2=A0 -0.4817=C2=A0 1 -1.7= 682=C2=A0 1 -2.1477=C2=A0 1
O=C2=A0 -0.1136=C2=A0 1 -2.7291=C2=A0 1 0.00= 00=C2=A0 1
H=C2=A0 -0.8413=C2=A0 1 -3.0457=C2=A0 1 0.5936=C2=A0 1
O= =C2=A0 -1.9336=C2=A0 1 -0.9091=C2=A0 1 0.0000=C2=A0 1
H=C2=A0 -2.2569=C2= =A0 1 -1.5900=C2=A0 1 -0.6429=C2=A0 1
O=C2=A0 -0.1136=C2=A0 1 -0.9091=C2= =A0 1 1.8200=C2=A0 1
H=C2=A0 -1.0440=C2=A0 1 -0.9414=C2=A0 1 2.1566=C2= =A0 1
H=C2=A0 -2.2613=C2=A0 1 -0.0487=C2=A0 1 -0.3649=C2=A0 1
H=C2=A0= 0.7122=C2=A0 1 -3.0886=C2=A0 1 0.4108=C2=A0 1
H=C2=A0 -0.7542=C2=A0 1 -= 0.2257=C2=A0 1 -2.1427=C2=A0 1
H=C2=A0 2.0192=C2=A0 1 -1.5032=C2=A0 1 -0= .7289=C2=A0 1
H=C2=A0 0.3089=C2=A0 1 -1.7285=C2=A0 1 2.1807=C2=A0 1
H= =C2=A0 0.3233=C2=A0 1 1.2180=C2=A0 1 0.8341=C2=A0 1

The result is th= is:

GRADIENT NORM =3D 298.62520
** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED,
(LIMIT=3D10) **
EITHER ADD &#= 39;LET' OR REDUCE GRADIENT
USING 'TS' OR OTHER GEOMETRY OPT= IMIZER

If I add the keyword LET the calculation goes on, returning t= his:
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 HEAT OF FORMATION =3D=C2=A0 =C2= =A0 -39.019942 KCALS/MOLE

With bond distance of ~1,82 A (much less = than what is expected, right?).
Then, I tried to perform an optimization= first, to reduce the gradient
and do not use LET:
PM7 XYZ=C2=A0 EPS= =3D78.39 RSOLV=3D1.3 UHF CHARGE=3D2 Quintet=C2=A0 BONDS AUX

The resu= lt is a fragmentation, [Fe(OH)6] + 6H and the same result (the
fragment= ation) goes with Gaussian09.
Any help will be very much appreciated and = Im sorry if Im making some
obvious and stupid mistake here, but most of= my knowledge on
computational chemistry Ive learned by myself.

=

-=3D This is automatically added to each message by the mailing scr= ipt =3D-the stran= ge characters on the top line to the * sign. You can also
look up the X-= Original-From: line in the mail header.

E-mail to subscribers: CHEMISTRY*ccl.net or = use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_mes= sage

E-mail to administrators: CHEMISTRY-REQUEST*ccl.net or use
=C2= =A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Se= arch Messages: http://www.ccl.net/chemistry/searchccl/index.shtml=
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/




=



--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818260= -489-2160
jmm= ckel],[gmail.com



--
John McKelve= y
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel],[gmail.com
--001a11c11e285a024805036bb589-- From owner-chemistry@ccl.net Fri Sep 19 14:48:00 2014 From: "Alan Shusterman alan~~reed.edu" To: CCL Subject: CCL: Metal-Carbene sigma type bond Message-Id: <-50520-140919110441-16556-i6hblAIUo/8LHVSr8Jwh5Q/a\server.ccl.net> X-Original-From: Alan Shusterman Content-Type: multipart/alternative; boundary=001a11c1a898194b7f05036c6b7d Date: Fri, 19 Sep 2014 08:04:31 -0700 MIME-Version: 1.0 Sent to CCL by: Alan Shusterman [alan-,-reed.edu] --001a11c1a898194b7f05036c6b7d Content-Type: text/plain; charset=UTF-8 The Ta=CH2 system (Schrock carbene) usually is viewed as containing two polar bonds. Both the sigma and pi bonds can be viewed as polarized Ta+ C-. In your description, you have a three electron sigma bond and an one electron pi bond (composed of "an empty 2py of the carbon interacting with ONE of the 5d electrons"). Instead, do this: sigma: pair 1 C 2px with Ta 6s. Polarize this pair towards C pi: pair 1 C 2py with 1 Ta 5d. Polarize this pair towards C too Alan On Thu, Sep 18, 2014 at 1:44 AM, Sergio Manzetti sergio.manzetti a outlook.com wrote: > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti!=!outlook.com] > Dear all, I have a question regarding the formation of a sigma-type bond > between Tantalum and the carbene ion. The sigma type bond is apparently a > sp2 hybridized bond. Accounting for the configuration of carbon, it donates > its two 2px electrons which interact with one of the tantalum 6s? The pi > type bond is more clear, it is formed by an empty 2py of the carbon > interacting with one of the 5d electrons. However, if the sigma type bond > is formed by two 2px electrons, where does the second 6s electron go? > > Alternatively, this was wrong assumption. > > Orginally, I was looking for the energy diagram of the sigma type bond of > the Ta=CH2, but could not find it. > > Thanks> > > -- Alan Shusterman Chemistry Department Reed College 3203 SE Woodstock Blvd Portland, OR 97202-8199 503-517-7699 http://blogs.reed.edu/alan/ "Nature doesn't make long speeches." Lao Tzu 23 --001a11c1a898194b7f05036c6b7d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
The Ta=3DCH2 system (Schrock carbene) usual= ly is viewed as containing two polar bonds. Both the sigma and pi bonds can= be viewed as polarized Ta+=C2=A0 C-.

In your description, you= have a three electron sigma bond and an one electron pi bond (composed of = "an empty 2py of the carbon interacting with ONE of the 5d electrons&q= uot;).

Instead, do this:
sigma: pair 1 C 2px with Ta 6s. Po= larize this pair towards C
pi: pair 1 C 2py with 1 Ta 5d. Polarize this = pair towards C too

Alan
On Thu, Sep 18, 2014 at 1:44 AM, Sergio Manzet= ti sergio.manzetti a outlook.com <owner-chemistry(-)ccl.net> wrote:

Sent to CCL by: "Sergio=C2=A0 Manzetti" [sergio.manzetti!=3D!outlook.com]
Dear all, I have a question regarding the formation of a sigma-type bond be= tween Tantalum and the carbene ion. The sigma type bond is apparently a sp2= hybridized bond. Accounting for the configuration of carbon, it donates it= s two 2px electrons which interact with one of the tantalum 6s? The pi type= bond is more clear, it is formed by an empty 2py of the carbon interacting= with one of the 5d electrons. However, if the sigma type bond is formed by= two 2px electrons, where does the second 6s electron go?

Alternatively, this was wrong assumption.

Orginally, I was looking for the energy diagram of the sigma type bond of t= he Ta=3DCH2, but could not find it.

Thanks



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY(-)ccl.n= et or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: CHEM= ISTRY-REQUEST(-)ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

Subscribe/Unsubscribe:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
Alan S= husterman
Chemistry Department
Reed College
3203 SE Woodstock Blvd=
Portland, OR 97202-8199
503-517-7699
http://blogs.reed.edu/alan/
"Natu= re doesn't make long speeches." Lao Tzu 23
--001a11c1a898194b7f05036c6b7d-- From owner-chemistry@ccl.net Fri Sep 19 15:23:00 2014 From: "Mehboob Alam mehboob.cu:+:gmail.com" To: CCL Subject: CCL: TDDFT related Message-Id: <-50521-140919110741-19081-Lxe+Zo4vUtScjk8dhjAMZg]-[server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=001a11c2a13ee867bb05036c7436 Date: Fri, 19 Sep 2014 17:07:16 +0200 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu++gmail.com] --001a11c2a13ee867bb05036c7436 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Sayed, The error indicates that your calculation needs more space (memory space) than what default is. You can use maxdisk keyword in your route section to get rid of this error. Hope it helps. Best Wishes, Mehboob On Fri, Sep 19, 2014 at 3:51 PM, Sayed Muktar Hossain smh10 . iitbbs.ac.in = < owner-chemistry++ccl.net> wrote: > > Sent to CCL by: "Sayed Muktar Hossain" [smh10{=3D}iitbbs.ac.in] > Dear sir, > I'm facing problem in optimazation of a molecule in excited state in > solvent > medium in G09. Using optimized structure of a molecule in ground state in > same > solvent, I was just trying to determine the vertical energy calculation. = It > was showing error "CISAX needs 72591 more words of memory. > Error termination via Lnk1e in C:\G09W\l914.exe". My input route section > was > # B3LYP/6-31G(d) TD=3DNStates=3D6 SCRF=3D(Solvent=3Dmethanol) but it was = showing > that > problem after few minutes. > Infact I want to determine the energy of a molecule in excited state in > methanol medium & already I have optimised the same molecule in gas phase > as > well as in methanol medium in ground state.Please help me, what are the > steps. > I'm very new in this field > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Dr. Md. Mehboob Alam Post-Doctoral Researcher Institut de Chimie de Strasbourg Laboratoire de Chimie Quantique Universit=E9 de Strasbourg PostDoc Supervisor - Dr. Emmanuel Fromager --001a11c2a13ee867bb05036c7436 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Sayed,

The error indicates that your= calculation needs more space (memory space) than what default is. You can = use maxdisk keyword in your route section to get rid of this error.

Hope it helps.

Best Wishes,
Mehboob

On Fri, Sep 19, 2014 at 3:51 PM, Sayed Muktar Hossain smh10 . iitbbs.ac.in <owner-chemistry++ccl.net&g= t; wrote:

Sent to CCL by: "Sayed Muktar Hossain" [smh10{=3D}iitbbs.ac.in]
Dear sir,
I'm facing problem in optimazation of a molecule in excited state in so= lvent
medium in G09. Using optimized structure of a molecule in ground state in s= ame
solvent, I was just trying to determine the vertical energy calculation. It=
was showing error "CISAX needs 72591 more words of memory.
=A0Error termination via Lnk1e in C:\G09W\l914.exe". My input route se= ction was
# B3LYP/6-31G(d) TD=3DNStates=3D6 SCRF=3D(Solvent=3Dmethanol) but it was sh= owing that
problem after few minutes.
=A0Infact I want to determine the energy of a molecule in excited state in<= br> methanol medium & already I have optimised the same molecule in gas pha= se as
well as in methanol medium in ground state.Please help me, what are the ste= ps.
I'm very new in this field



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY++ccl.n= et or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST++ccl.net or use
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
Dr. Md. Mehboob Alam
Post-Doctoral R= esearcher
Institut de Chimie de Strasbourg
Laboratoire d= e Chimie Quantique
Universit=E9 de Strasbourg
PostDoc Sup= ervisor - Dr. Emmanuel Fromager
--001a11c2a13ee867bb05036c7436--