From owner-chemistry@ccl.net Tue Aug 6 07:23:00 2013 From: "Renier Dreyer renier.dreyer.:.crunchyard.com" To: CCL Subject: CCL: GAMESS available on CrunchYard Message-Id: <-49054-130806040754-23189-gxum/g0bXVv1C40mLZ/ekg-*-server.ccl.net> X-Original-From: "Renier Dreyer" Date: Tue, 6 Aug 2013 04:07:52 -0400 Sent to CCL by: "Renier Dreyer" [renier.dreyer(!)crunchyard.com] GAMESS (US) has been installed on CrunchYard. The General Atomic and Molecular Electronic Structure System is a massively popular computational chemistry software program among computational chemists. CrunchYard offers cost effective, user-friendly, secure and reliable engineering simulations online on a pay per use basis. This provides computational chemists around the world the ability to run their own simulations without capital expenses or middle men. To start using GAMESS (US) on CrunchYard today, register at www.crunchyard.com or contact Dr Renier Dreyer at +27 11 717-6379, renier.dreyer]_[crunchyard.com From owner-chemistry@ccl.net Tue Aug 6 11:44:00 2013 From: "Herbson Esp ndola Ribeiro he.ribeiro{}bol.com.br" To: CCL Subject: CCL:G: gaussian troubleshooting Message-Id: <-49055-130806113409-9369-jmU2uTHbEYl/1R4AvI7X+w||server.ccl.net> X-Original-From: "Herbson Esp ndola Ribeiro" Date: Tue, 6 Aug 2013 11:34:07 -0400 Sent to CCL by: "Herbson Esp ndola Ribeiro" [he.ribeiro(a)bol.com.br] Hello to all people of good will. Firstly apologise by my english, because i am brazilian. I'm trying run a job on gaussian G09W with a platinnum complex and i'm getting the following menssage: Symbolic Z-matrix: Charge and multiplicity card seems defective: Charge is bogus. WANTED AN INTEGER AS INPUT. FOUND A STRING AS INPUT. opt My input file goes as follows: %chk=grafeno.chk #p opt rb3lyp/gen scf(qc,direct) pseudo=read test geom=connectivity Pt 0 lanl2dz opt 0 1 Z-matrix Pt 0 lanl2dz **** C N H 0 6-311++g(2d,2p) **** Any hint what I may be doing wrong? Thanks in advance, Herbson. From owner-chemistry@ccl.net Tue Aug 6 12:32:00 2013 From: "Chang, Christopher Christopher.Chang.:.nrel.gov" To: CCL Subject: CCL:G: gaussian troubleshooting Message-Id: <-49056-130806123052-2482-mfz0FcwEvghhJ6438YYXrw#server.ccl.net> X-Original-From: "Chang, Christopher" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 6 Aug 2013 10:30:30 -0600 MIME-Version: 1.0 Sent to CCL by: "Chang, Christopher" [Christopher.Chang{:}nrel.gov] Herbson, Have a look at http://www.gaussian.com/g_tech/g_ur/m_input.htm, in the Input Section Ordering section. -----Original Message----- > From: owner-chemistry+christopher.chang==nrel.gov=ccl.net [mailto:owner-chemistry+christopher.chang==nrel.gov=ccl.net] On Behalf Of Herbson Esp ndola Ribeiro he.ribeiro{}bol.com.br Sent: Tuesday, August 06, 2013 9:34 AM To: Chang, Christopher Subject: CCL:G: gaussian troubleshooting Sent to CCL by: "Herbson Esp ndola Ribeiro" [he.ribeiro(a)bol.com.br] Hello to all people of good will. Firstly apologise by my english, because i am brazilian. I'm trying run a job on gaussian G09W with a platinnum complex and i'm getting the following menssage: Symbolic Z-matrix: Charge and multiplicity card seems defective: Charge is bogus. WANTED AN INTEGER AS INPUT. FOUND A STRING AS INPUT. opt My input file goes as follows: %chk=grafeno.chk #p opt rb3lyp/gen scf(qc,direct) pseudo=read test geom=connectivity Pt 0 lanl2dz opt 0 1 Z-matrix Pt 0 lanl2dz **** C N H 0 6-311++g(2d,2p) **** Any hint what I may be doing wrong? Thanks in advance, Herbson.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Aug 6 13:06:00 2013 From: "Cina Foroutan-Nejad canyslopus^^^yahoo.co.uk" To: CCL Subject: CCL:G: gaussian troubleshooting Message-Id: <-49057-130806125153-19690-sJYDay9mv51tSsD60s6f3Q_+_server.ccl.net> X-Original-From: Cina Foroutan-Nejad Content-Type: multipart/alternative; boundary="1463967111-286275915-1375807905=:28918" Date: Tue, 6 Aug 2013 17:51:45 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Cina Foroutan-Nejad [canyslopus===yahoo.co.uk] --1463967111-286275915-1375807905=:28918 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Herbson,=0A=0AYour input file is really messy (not related to Argentin= ian Footballer Messi ;-)). Your input must looks like this:=0A=0A%chk=3Da n= ame=0A%mem=3Dsomething, e.g. 20GB --> Gigabytes or 20000 MB--> Megabytes=0A= %nprocshared=3D(number of CPUs you want to use)=0A# (your commands)=0A(a bl= ank line)=0A-your title section in which you can write whatever you like!= =0A(again a blank line)=0Acharge and multiplicity for example 1 1 (This mea= ns your molecule has a positive charge and is Singlet but you can change th= ese numbers based on your system=0Athen molecular specification which is Z-= matrix or Cartesian coordinate of your system then your basis sets.=A0=0A= =0AYou can cast a look on the examples which are provided by Gaussian in it= s webpage and solve your problem.=0A=0AHave fun,=0ACina=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=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=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=0ACina Foroutan-Nejad=0Ahttp://muni.academia.edu/Cina= ForoutanNejad=0A=0A=0A=0A________________________________=0A From: Herbson = Esp ndola Ribeiro he.ribeiro{}bol.com.br =0ATo: "F= oroutan-Nejad, Cina " =0ASent: Tuesday, 6 = August 2013, 17:34=0ASubject: CCL:G: gaussian troubleshooting=0A =0A=0A=0AS= ent to CCL by: "Herbson Esp=A0 ndola Ribeiro" [he.ribeiro(a)bol.com.br]=0AH= ello to all people of good will.=0A=0AFirstly apologise by my english, beca= use i am brazilian. I'm trying run a =0Ajob on gaussian G09W with a platinn= um complex and i'm getting the following =0Amenssage:=0A=0ASymbolic Z-matri= x:=0ACharge and multiplicity card seems defective:=0ACharge is bogus.=0A=A0= WANTED AN INTEGER AS INPUT.=0A=A0 FOUND A STRING AS INPUT.=0Aopt=A0 =A0 = =A0 =A0 =A0 =A0 =0A=0A=A0 =0AMy input file goes as follows:=0A=0A%chk=3Dgra= feno.chk=0A=0A#p opt rb3lyp/gen scf(qc,direct) pseudo=3Dread=A0 test=A0 geo= m=3Dconnectivity=0A=0APt 0=0Alanl2dz=0A=0Aopt=0A=0A0 1 =0A=0AZ-matrix=0A=0A= =0APt 0=0Alanl2dz=0A****=0AC N H 0=0A6-311++g(2d,2p)=0A****=0A=0AAny hint w= hat I may be doing wrong?=0A=0AThanks in advance,=0A=0AHerbson.=0A=0A=0A=0A= -=3D This is automatically added to each message by the mailing script =3D-= =0A= =0A=0Aloo= k up the X-Original-From: line in the mail header.=0A=0AE-mail to subscribe= rs: CHEMISTRY]|[ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/= send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST]|[ccl.net o= r use=0A=A0 =A0 =A0=0A=0ASu= bscribe/Unsubscribe: =0A=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.= shtml=0A=0A=0A=0AJob:= http://www.ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/an= nouncements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry= /searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error,= check:=0A=A0 =A0 =A0=0A=0ARTFI: http://www= .ccl.net/chemistry/aboutccl/instructions/ --1463967111-286275915-1375807905=:28918 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Her= bson,

%chk=3Da name
%mem=3Dsomething, e.g. 20GB --> Gigabytes or 20000 MB--> = Megabytes
%nprocshared=3D(number of CPUs yo= u want to use)
# (your commands)
(a blank line)
-your title se= ction in which you can write whatever you like!
<= span>(again a blank line)
charge and multip= licity for example 1 1 (This means your molecule has a positive charge and = is Singlet but you can change these numbers based on your system
then molecular specification which is Z-matrix or Cartesian coordinate of your system then your basis sets. 

You can cast a look on= the examples which are provided by Gaussian in its webpage and solve your = problem.

Have fun,
Cina
=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=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=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
Cina Foroutan-Nejad

From: Herbson Esp ndola Ribeiro he.ribeiro{}bol.com.br <owner-chemistry]|[= ccl.net>
To: "Forou= tan-Nejad, Cina " <canyslopus]|[yahoo.co.uk>
Sent: Tuesday, 6 August 2013, 17:34
= Subject: CCL:G: gaussian = troubleshooting


S= ent to CCL by: "Herbson Esp  ndola Ribeiro" [he.ribeiro(a)bol.com.br]<= br>Hello to all people of good will.

Firstly apologise by my englis= h, because i am brazilian. I'm trying run a
job on gaussian G09W with a= platinnum complex and i'm getting the following
menssage:

Symb= olic Z-matrix:
Charge and multiplicity card seems defective:
Charge= is bogus.
  WANTED AN INTEGER AS INPUT.
  FOUND A STRING AS I= NPUT.
opt           

 
= My input file goes as follows:

%chk=3Dgrafeno.chk

#p opt rb3l= yp/gen scf(qc,direct) pseudo=3Dread  test  geom=3Dconnectivity
Pt 0
lanl2dz

opt

0 1

Z-matrix


Pt 0=
lanl2dz
****
C N H 0
6-311++g(2d,2p)
****

Any hint w= hat I may be doing wrong?

Thanks in advance,

Herbson.

=

-=3D This is automatically added to each message by the mailing scr= ipt =3D-
To recover the email address of the author of the message, plea= se change
the strange characters on the top line to the ]|[ sign. You can = also
E-mail= to subscribers: CHEMISTRY]|[ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to admin= istrators: CHEMISTRY-REQUEST]|[ccl.net or use
  &n= bsp;   http://www.ccl.net/cgi-bin/ccl/send_ccl_message

S= ubscribe/Unsubscribe:
      http://www.ccl.net/chemistry= /sub_unsub.shtml

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

Job: <= a href=3D"http://www.ccl.net/jobs" target=3D"_blank">http://www.ccl.net/job= s
Conferences: http://server.ccl.net/chemistry/announcements/conference= s/

Search Messages: http://www.ccl.net/chemistry/searchccl= /index.shtml

If your mail bounces from CCL with 5.7.1 error, che= ck:
      http://www.ccl.net/spammers.txt

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




--1463967111-286275915-1375807905=:28918-- From owner-chemistry@ccl.net Tue Aug 6 14:33:00 2013 From: "kalyan onekalyan[#]yahoo.com" To: CCL Subject: CCL:G: gaussian troubleshooting Message-Id: <-49058-130806132526-14235-MB0U5uzchlHv7+v+DF+llQ::server.ccl.net> X-Original-From: kalyan Content-Type: multipart/alternative; boundary="_7AD02897-C566-900C-D115-FD563F8FCF5C_" Date: Tue, 6 Aug 2013 19:24:53 +0200 MIME-Version: 1.0 Sent to CCL by: kalyan [onekalyan:_:yahoo.com] --_7AD02897-C566-900C-D115-FD563F8FCF5C_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="Windows-1252" Catalyst platinum and others? Could you please inform all ? However I guess= charge 0 is okay but multiplicity depends on platinum cluster atoms number= . Try 0,3 to 0, 15 . Platinum multiplicity can be 3 5 7 9 11 14 13 and so = on . You can also run as anion , mol, bianion.=20 Finally why you are making complex in input section. B3lyp/gen opt nosym freq=20 .......... your xyz co ordinates =20 Pt 0 sdd **** C H O 6-311+g(d,p) **** =20 Remember to put blank line. Best Regards=20 Kalyan -----Original Message----- > From: Herbson Esp ndola Ribeiro he.ribeiro{}bol.com.br Sent: 06/08/2013 18:46 To: Dhar, Kalyan kumar Subject: CCL:G: gaussian troubleshooting Sent to CCL by: "Herbson Esp ndola Ribeiro" [he.ribeiro(a)bol.com.br] Hello to all people of good will. Firstly apologise by my english, because i am brazilian. I'm trying run a= =20 job on gaussian G09W with a platinnum complex and i'm getting the following= =20 menssage: Symbolic Z-matrix: Charge and multiplicity card seems defective: Charge is bogus. WANTED AN INTEGER AS INPUT. FOUND A STRING AS INPUT. opt =20 =20 My input file goes as follows: %chk=3Dgrafeno.chk #p opt rb3lyp/gen scf(qc,direct) pseudo=3Dread test geom=3Dconnectivity Pt 0 lanl2dz opt 0 1=20 Z-matrix Pt 0 lanl2dz **** C N H 0 6-311++g(2d,2p) **** Any hint what I may be doing wrong? Thanks in advance, Herbson. -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--_7AD02897-C566-900C-D115-FD563F8FCF5C_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="Windows-1252"
Catalyst platinum and others? Could you please in= form all ? However I guess charge 0 is okay but multiplicity depends on pla= tinum cluster atoms number . Try 0,3 to 0, 15 . Platinum multiplicity can b= e 3 5 7 9 11 14 13 and so on . You can also run as anion , mol, bianion.
Finally why you are making complex in input section.

B3lyp/gen= opt  nosym freq

..........
your xyz co ordinates

<= br>Pt 0
sdd

****
C H O

6-311+g(d,p)
****

Re= member to put blank line.
Best Regards
Kalyan
From: Herbson Esp ndola Ribeiro he.ribeiro{}bol.com.br
06/08/2013 18:46
To: Dhar, Kalyan kumar
Subject: CCL:G: gaussian troubleshooting


Sent = to CCL by: "Herbson Esp  ndola Ribeiro" [he.ribeiro(a)bol.com.br]
H= ello to all people of good will.

Firstly apologise by my english, b= ecause i am brazilian. I'm trying run a
job on gaussian G09W with a pla= tinnum complex and i'm getting the following
menssage:

Symbolic= Z-matrix:
Charge and multiplicity card seems defective:
Charge is = bogus.
  WANTED AN INTEGER AS INPUT.
  FOUND A STRING AS IN= PUT.
opt          &nb= sp; 

 
My input file goes as follows:

%chk=3Dg= rafeno.chk

#p opt rb3lyp/gen scf(qc,direct) pseudo=3Dread  test=   geom=3Dconnectivity

Pt 0
lanl2dz

opt

0 1
Z-matrix


Pt 0
lanl2dz
****
C N H 0
6-311++g(2d,= 2p)
****

Any hint what I may be doing wrong?

Thanks in adv= ance,

Herbson.



-=3D This is automatically added to ea= ch message by the mailing script =3D-
To recover the email address of th= e author of the message, please change
the strange characters on the top= line to the a sign. You can also
look up the X-Original-From: line in t= he mail header.
=       http://www.ccl.net/cgi-bin/ccl/send_ccl_mess= age
&n= bsp;     http://www.ccl.net/cgi-bin/ccl/send_ccl_messag= e
      http://w= ww.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time= at: http://www.ccl.net
Conferences= : http://server.ccl.net/chemistry/announcements/conferences/

Search = Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

If your= mail bounces from CCL with 5.7.1 error, check:
    =  

RTFI: http://www.ccl.net/chem= istry/aboutccl/instructions/




= --_7AD02897-C566-900C-D115-FD563F8FCF5C_-- From owner-chemistry@ccl.net Tue Aug 6 21:46:00 2013 From: "Susi Lehtola susi.lehtola_-_alumni.helsinki.fi" To: CCL Subject: CCL:G: spherical harmonics in terms of cartesians in G09 Message-Id: <-49059-130806143652-1822-mruRJteVrKCjzCRLop9k6A~!~server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Tue, 6 Aug 2013 21:36:35 +0300 Mime-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola]![alumni.helsinki.fi] On Sat, 3 Aug 2013 12:26:45 +1000 "Salter-Duke, Brian James brian.james.duke(_)gmail.com" wrote: > > Sent to CCL by: "Salter-Duke, Brian James > " [brian.james.duke,+,gmail.com] Can anyone point me to a > source that clearly and simply lists the spherical harmonic > normalised primitive basis functions used in Gaussian09 in terms of > the normalised primitive cartesians, preferably with the > normalisation factors? The former are labeled in order:- > > D 0 D+1 D-1 D+2 D-2 > F 0 F+1 F-1 F+2 F-2 F+3 F-3 > G 0 G+1 G-1 G+2 G-2 G+3 G-3 G+4 G-4 > > and so on for H and I. I want to know the exact expressions for these > in terms of the cartersians:- > > XX YY ZZ XY XZ YZ > XXX YYY ZZZ XYY XXZ XZZ YZZ YYZ XYZ etc. > > There are lots of papers that address how this is done in general, > such as the paper by Schlegel and Frisch (IJQC, 54, 83-87, 1995), but > I want a simple list. I have found it very hard to find such a list. > Is there one in the Gaussian documentation or the Gaussian code? > > I did find this in the documentation for Horton:- > > http://theochem.github.io/horton/tut_gaussian_basis.html#introduction > > Can anyone tell me whether these are in the same order as Gaussian and > whether the cartesians are normalised? > > That Horton list is the kind of thing I am looking for, but I need to > be clear about the order and the normalisation. > > Any help would be appreciated. See the wikipedia page https://en.wikipedia.org/wiki/Solid_harmonics#Spherical_harmonics_in_Cartesian_form You'll need to rewrite these in the real form https://en.wikipedia.org/wiki/Spherical_harmonics#Real_form I'm assuming you want to use these in computational form. I've implemented the equations in my HF/DFT code ERKALE, see https://code.google.com/p/erkale/source/browse/trunk/src/solidharmonics.cpp -- --------------------------------------------------------------- Mr. Susi Lehtola, PhD Postdoctoral researcher susi.lehtola[#]aalto.fi Department of Applied Physics http://www.helsinki.fi/~jzlehtol Aalto University Finland --------------------------------------------------------------- Susi Lehtola, FT Tutkijatohtori susi.lehtola[#]aalto.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Aalto-yliopisto --------------------------------------------------------------- From owner-chemistry@ccl.net Tue Aug 6 22:21:00 2013 From: "sonia BOUMENDIL bouson1780[A]gmail.com" To: CCL Subject: CCL:G: My clacul does not work with the PBE functional Message-Id: <-49060-130806211152-14557-fpkNlJJo5oGbsGY5X01a4w/./server.ccl.net> X-Original-From: "sonia BOUMENDIL" Date: Tue, 6 Aug 2013 21:11:51 -0400 Sent to CCL by: "sonia BOUMENDIL" [bouson1780,gmail.com] Hi, I send you my input file below or is the error? thank you in advance Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Aug-2013 ****************************************** %mem=1500MB %nprocshared=2 Will use up to 2 processors via shared memory. ----------------------------------------------- # opt pbe/6-311+g(d,p) nosymm geom=connectivity ----------------------------------------------- QPErr --- An ambiguous keyword was detected. # opt pbe/6-311+g(d,p) nosymm geom=conne ' Last state="DFT" TCursr=28503 LCursr= 6 Error termination via Lnk1e in C:\G09W\l1.exe at Wed Aug 07 02:47:29 2013. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= 1 From owner-chemistry@ccl.net Tue Aug 6 22:55:00 2013 From: "shanawersi shanawersi%x%upatras.gr" To: CCL Subject: CCL:G: My clacul does not work with the PBE functional Message-Id: <-49061-130806225022-22967-CMQq6iKP6SUnKTXjS7whKQ^^server.ccl.net> X-Original-From: shanawersi Content-Type: multipart/alternative; boundary="=_8a76260729e21e62c037b02785f12916" Date: Wed, 07 Aug 2013 05:49:53 +0300 MIME-Version: 1.0 Sent to CCL by: shanawersi [shanawersi[#]upatras.gr] --=_8a76260729e21e62c037b02785f12916 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8 Dear Sonia You should use "PBEPBE" instead of single pbe keyword for functional. In addition to this you should also include path to checkpoint file in "%" section. I hope it will help! Enjoy Shani On 2013-08-07 04:11, sonia BOUMENDIL bouson1780[A]gmail.com wrote: > Sent to CCL by: "sonia BOUMENDIL" [bouson1780,gmail.com] > Hi, > > I send you my input file below or is the error? > > thank you in advance > > Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 > 07-Aug-2013 > ****************************************** > %mem=1500MB > %nprocshared=2 > Will use up to 2 processors via shared memory. > ----------------------------------------------- > # opt pbe/6-311+g(d,p) nosymm geom=connectivity > ----------------------------------------------- > QPErr --- An ambiguous keyword was detected. > # opt pbe/6-311+g(d,p) nosymm geom=conne > ' > Last state="DFT" > TCursr=28503 LCursr= 6 > Error termination via Lnk1e in C:G09Wl1.exe at Wed Aug 07 02:47:29 2013. > Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. > File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= > 1[1][1][2][3][4][5][6][7][8] Links: ------ [1][2][3] http://www.ccl.net [4] http://www.ccl.net/jobs [5] http://server.ccl.net/chemistry/announcements/conferences/ [6] http://www.ccl.net/chemistry/searchccl/index.shtml [7][8] http://www.ccl.net/chemistry/aboutccl/instructions/ --=_8a76260729e21e62c037b02785f12916 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8

Dear Sonia

You should use "PBEPBE"  instead of single pbe keyword for function= al. In addition to this you should also include path to checkpoint file in = "%" section. I hope it will help!

Enjoy

Shani

 

On 2013-08-07 04:11, sonia BOUMENDIL bouson1780[A]gmail.com wrote:

Sent to CCL by: "sonia  BOUMENDIL" [bouson1780,gmail.com]
Hi,

I send you my input file below or is the error?

thank you in advance

Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                07-Aug-2013=20
 ******************************************
 %mem=3D1500MB
 %nprocshared=3D2
 Will use up to    2 processors via shared memory.
 -----------------------------------------------
 # opt pbe/6-311+g(d,p) nosymm geom=3Dconnectivity
 -----------------------------------------------
 QPErr --- An ambiguous keyword was detected.
 # opt pbe/6-311+g(d,p) nosymm geom=3Dconne
       '
 Last state=3D"DFT"
 TCursr=3D28503 LCursr=3D    6
 Error termination via Lnk1e in C:\G09W\l1.exe at Wed Aug 07 02:47:29 2013=
=2E
 Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
 File lengths (MBytes):  RWF=3D      1 Int=3D      0 D2E=3D      0 Chk=3D  =
    1 Scr=3D     =20
1



-=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/

 

 
--=_8a76260729e21e62c037b02785f12916--