From owner-chemistry@ccl.net Sat Mar 29 01:55:00 2014 From: "S.Chandra Shekar chandrashekar|,|iisertvm.ac.in" To: CCL Subject: CCL: TDDFT Message-Id: <-49879-140329015235-24718-DirA09aeh+G0dAgpzKU8yA]^[server.ccl.net> X-Original-From: "S.Chandra Shekar" Content-Type: multipart/alternative; boundary=001a11c3e7424b31ee04f5b86c3b Date: Sat, 29 Mar 2014 11:22:26 +0530 MIME-Version: 1.0 Sent to CCL by: "S.Chandra Shekar" [chandrashekar_-_iisertvm.ac.in] --001a11c3e7424b31ee04f5b86c3b Content-Type: text/plain; charset=ISO-8859-1 hi you can also use integral=ultrafine scf=noincfock together On Sat, Mar 29, 2014 at 3:38 AM, Somananda Sanyal somananda.sanyal * gmail.com wrote: > Hi. > You can also try with scf=(convergence=6, maxcycles=1024) and see if it > helps. > This is decrease the convergence limit and increase the scf cycles, which > by default is 129 > > > > > > > > > > ***************** > Regards, > Somananda Sanyal. > > > > On Fri, Mar 28, 2014 at 9:39 PM, Suman Layek slayek[*]udcoled.com < > owner-chemistry^ccl.net> wrote: > >> Can you try, SCF=(qc,MaxCycle=n) where n is in the range of 300-400. >> >> >> >> *From:* owner-chemistry+slayek==universaldisplay.com|a|ccl.net [mailto: >> owner-chemistry+slayek==universaldisplay.com|a|ccl.net] *On Behalf Of *Partha >> Sengupta anapspsmo * gmail.com >> *Sent:* Friday, March 28, 2014 9:07 AM >> *To:* Suman Layek >> *Subject:* CCL: TDDFT >> >> >> >> Friends, I am trying TDDFT for a system containing platinum and bromine. >> the route function is >> #P b3lyp td=nstates=40 test gen pseudo=read scf=nodiis >> >> Gen Pseudo=read for heavy atoms pt and b3lyp protocol with, LANL2DZ for >> Platinum and 6-31g(d) for C, N H and bromine. >> >> with the result >> >> Cycle 1 Pass 1 IDiag 1: >> Defaulting to unpruned grid for atomic number 78. >> E= -15546.6115374331 >> Gap= -0.628 Goal= None Shift= 0.000 >> RMSDP=2.85D-02 MaxDP=1.46D+00 OVMax= 0.00D+00 >> >> Cycle 2 Pass 1 IDiag 1: >> Density matrix breaks symmetry, PCut= 1.00D-04 >> Density has only Abelian symmetry. >> E= -15543.7053994725 Delta-E= 2.906137960679 Rises=F Damp=F >> Gap= 0.223 Goal= None Shift= 0.000 >> RMSDP=5.57D-02 MaxDP=2.71D+00 DE= 2.91D+00 OVMax= 0.00D+00 >> >> Cycle 3 Pass 1 IDiag 1: >> Density matrix breaks symmetry, PCut= 1.00D-04 >> Density has only Abelian symmetry. >> E= -15527.5614893031 Delta-E= 16.143910169347 Rises=F Damp=F >> Gap= 0.140 Goal= None Shift= 0.000 >> RMSDP=1.20D-01 MaxDP=5.33D+00 DE= 1.61D+01 OVMax= 0.00D+00 >> >> ... >> Cycle 21 Pass 1 IDiag 1: >> Density matrix breaks symmetry, PCut= 1.00D-04 >> Density has only Abelian symmetry. >> E= -15477.5366926019 Delta-E= 30.840770724979 Rises=F Damp=F >> Gap= -0.764 Goal= None Shift= 0.000 >> RMSDP=4.30D-01 MaxDP=1.22D+01 DE= 3.08D+01 OVMax= 9.99D-01 >> --- >> Cycle 128 Pass 1 IDiag 1: >> Density matrix breaks symmetry, PCut= 1.00D-04 >> Density has only Abelian symmetry. >> E= -15508.3772387534 Delta-E= -379.799506252239 Rises=F Damp=F >> Gap= -6.289 Goal= None Shift= 0.000 >> RMSDP=2.67D-01 MaxDP=1.24D+01 DE=-3.80D+02 OVMax= 0.00D+00 >> >> >>>>>>>>>> Convergence criterion not met. >> SCF Done: E(RB-LYP) = -15508.3772388 A.U. after 129 cycles >> Convg = 0.2666D+00 -V/T = 2.0057 >> KE= 1.542108113567D+04 PE=-4.402293015482D+04 EE= 9.770072457187D+03 >> Convergence failure -- run terminated. >> Error termination via Lnk1e in C:\G09W\l502.exe at Fri Mar 28 18:06:46 >> 2014. >> Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. >> File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 >> Scr= 1 >> =============== >> >> I tried (a) SCF=Ultrafine >> (b)SCF=QC >> >> (c)SCF=DM >> >> but it fails. >> >> Please help. >> >> >> -- >> Dr. Partha Sarathi Sengupta >> Associate Professor >> Vivekananda Mahavidyalaya, Burdwan >> > > --001a11c3e7424b31ee04f5b86c3b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
hi you can also use integral=3Dultrafine scf=3Dnoincfock t= ogether


On Sat, Mar 29, 2014 at 3:38 AM, Somananda Sanyal somananda.sanyal * gmail.com <owner-chemistry : ccl.net> wrote:
Hi.
You can also try with scf=3D(convergence=3D6, maxcycles=3D1024) and see if = it helps.
This is decrease the convergence limit and increase the scf cycles, w= hich by default is 129








*****************
Regards,
Somananda Sanyal.<= br>


On Fri, Mar 28, 2014 at 9:39 PM, Suman L= ayek slayek[*]udcoled.com<= /a> <owner-chemistry^ccl.net> wrote:

Can you try, SCF=3D(qc,Ma= xCycle=3Dn) where n is in the range of 300-400.

=A0<= /p>

From: owner-ch= emistry+slayek=3D=3Duniversaldisplay.com|a|= ccl.net [mailto:owner-chemistry+slayek=3D=3Duniversaldisplay.com|a|ccl.net] On Behalf Of Partha Sengupta anapspsmo * gmail.com
Sent: Friday, March 28, 2014 9:07 AM
To: Suman Layek
Subject: CCL: TDDFT

=A0

Friends, I am trying TDDFT for a system containing p= latinum and bromine. the route function is
=A0#P b3lyp td=3Dnstates=3D40 test gen pseudo=3Dread scf=3Dnodiis=

Gen Pseudo=3Dread for heavy atoms pt and b3lyp proto= col with, LANL2DZ for Platinum and 6-31g(d) for=A0 C, N H and bromine.

with the result

Cycle=A0=A0 1=A0 Pass 1=A0 IDiag=A0 1:
=A0Defaulting to unpruned grid for atomic number=A0 78.
=A0E=3D -15546.6115374331=A0=A0=A0
=A0Gap=3D=A0=A0=A0 -0.628 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0.0= 00
=A0RMSDP=3D2.85D-02 MaxDP=3D1.46D+00=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= OVMax=3D 0.00D+00

=A0Cycle=A0=A0 2=A0 Pass 1=A0 IDiag=A0 1:
=A0Density matrix breaks symmetry, PCut=3D 1.00D-04
=A0Density has only Abelian symmetry.
=A0E=3D -15543.7053994725=A0=A0=A0=A0 Delta-E=3D=A0=A0=A0=A0=A0=A0=A0 2.906= 137960679 Rises=3DF Damp=3DF
=A0Gap=3D=A0=A0=A0=A0 0.223 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0= .000
=A0RMSDP=3D5.57D-02 MaxDP=3D2.71D+00 DE=3D 2.91D+00 OVMax=3D 0.00D+00

=A0Cycle=A0=A0 3=A0 Pass 1=A0 IDiag=A0 1:
=A0Density matrix breaks symmetry, PCut=3D 1.00D-04
=A0Density has only Abelian symmetry.
=A0E=3D -15527.5614893031=A0=A0=A0=A0 Delta-E=3D=A0=A0=A0=A0=A0=A0 16.14391= 0169347 Rises=3DF Damp=3DF
=A0Gap=3D=A0=A0=A0=A0 0.140 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0= .000
=A0RMSDP=3D1.20D-01 MaxDP=3D5.33D+00 DE=3D 1.61D+01 OVMax=3D 0.00D+00

...
=A0Cycle=A0 21=A0 Pass 1=A0 IDiag=A0 1:
=A0Density matrix breaks symmetry, PCut=3D 1.00D-04
=A0Density has only Abelian symmetry.
=A0E=3D -15477.5366926019=A0=A0=A0=A0 Delta-E=3D=A0=A0=A0=A0=A0=A0 30.84077= 0724979 Rises=3DF Damp=3DF
=A0Gap=3D=A0=A0=A0 -0.764 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0.0= 00
=A0RMSDP=3D4.30D-01 MaxDP=3D1.22D+01 DE=3D 3.08D+01 OVMax=3D 9.99D-01
---
Cycle 128=A0 Pass 1=A0 IDiag=A0 1:
=A0Density matrix breaks symmetry, PCut=3D 1.00D-04
=A0Density has only Abelian symmetry.
=A0E=3D -15508.3772387534=A0=A0=A0=A0 Delta-E=3D=A0=A0=A0=A0 -379.79950625223= 9 Rises=3DF Damp=3DF
=A0Gap=3D=A0=A0=A0 -6.289 Goal=3D=A0=A0 None=A0=A0=A0 Shift=3D=A0=A0=A0 0.0= 00
=A0RMSDP=3D2.67D-01 MaxDP=3D1.24D+01 DE=3D-3.80D+02 OVMax=3D 0.00D+00

=A0>>>>>>>>>> Convergence criterion not met.<= br> =A0SCF Done:=A0 E(RB-LYP) =3D=A0 -15508.3772388=A0=A0=A0=A0 A.U. after=A0 1= 29 cycles
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Convg=A0 =3D=A0=A0=A0 0.2666D+00=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -V/T =3D=A0 2.0057
=A0KE=3D 1.542108113567D+04 PE=3D-4.402293015482D+04 EE=3D 9.770072457187D+= 03
=A0Convergence failure -- run terminated.
=A0Error termination via Lnk1e in C:\G09W\l502.exe at Fri Mar 28 18:06:46 2= 014.
=A0Job cpu time:=A0 0 days=A0 0 hours=A0 1 minutes=A0 1.0 seconds.
=A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0=A0 9 Int=3D=A0=A0=A0=A0=A0 = 0 D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0=A0 1 Scr=3D=A0=A0=A0=A0=A0 1 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

I tried (a) SCF=3DUltrafine
(b)SCF=3DQC

(c)SCF=3DDM

but it fails.

Please help.


--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan



--001a11c3e7424b31ee04f5b86c3b-- From owner-chemistry@ccl.net Sat Mar 29 10:07:01 2014 From: "ajay mr mr.ajay.mr- -gmail.com" To: CCL Subject: CCL: Electrostatic potential vs Electrostatic potential mapping Message-Id: <-49880-140329025759-19931-fu8uzdnEUmb8r6VkqsXZhw#server.ccl.net> X-Original-From: ajay mr Content-Type: multipart/alternative; boundary=047d7b33cb7e5854ad04f5b956f7 Date: Sat, 29 Mar 2014 12:27:33 +0530 MIME-Version: 1.0 Sent to CCL by: ajay mr [mr.ajay.mr^^gmail.com] --047d7b33cb7e5854ad04f5b956f7 Content-Type: text/plain; charset=ISO-8859-1 Dear CCL subscribers, I was confused for a long time about the representation/visualization of electrostatic potential (ESP) surface (or mapping). In many litterateurs I saw the authors are describing the electron density differences of various motifs in an aromatic molecule, say, donor- acceptor (D-A) kind of molecule. Using this surface plots they could easily establish the electronic nature similar kind of systems (a class of D-A molecules). My doubts are, 1) Difference between Electrostatic potential and electrostatic potential mapping?? 2) What is the significance of the scale of the surface plots (e.g. -1.24 to +1.24 eV)?? 3) If I want to compare a set of similar D-A systems, whether I plot all the ESP mapped figures in a same scale? 4) Which are the best softwares (apart from GaussView) for ESP surface plots (preferably freewares)? Looking for your kind support. Thanking you, Dr. M. R. Ajayakumar School of Physical Sciences Jawaharlal Nehru University New Delhi - 110 067 https://sites.google.com/site/mrajayakumarjnu/home http://www.jnu.ac.in/Faculty/pritam/home.htmlDear subscribers, --047d7b33cb7e5854ad04f5b956f7 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCL subscribers,

I was confused for a lo= ng time about the representation/visualization of electrostatic potential (= ESP) surface (or mapping). In many litterateurs I saw the authors are descr= ibing the electron density differences of various motifs in an aromatic mol= ecule, say, donor- acceptor (D-A) kind of molecule. Using this surface plot= s they could easily establish the electronic nature similar kind of systems= (a class of D-A molecules).

My doubts are,
1) Difference between Electros= tatic potential and electrostatic potential mapping??
2) What is = the significance of the scale of the surface plots (e.g. -1.24 to +1.24 eV)= ??
3) If I want to compare a set of similar D-A systems, whether I plot a= ll the ESP mapped figures in a same scale?
4) Which are the best = softwares (apart from GaussView) for ESP surface plots (preferably freeware= s)?

Looking for your kind support.

Thanking you,

Dr. M. R. Ajayakumar
=
School of Physical Sciences
--047d7b33cb7e5854ad04f5b956f7-- From owner-chemistry@ccl.net Sat Mar 29 17:40:00 2014 From: "Alan Shusterman alan%x%reed.edu" To: CCL Subject: CCL: Electrostatic potential vs Electrostatic potential mapping Message-Id: <-49881-140329164129-11498-gcBULQW4u9dGY6wybvSv0A- -server.ccl.net> X-Original-From: Alan Shusterman Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 29 Mar 2014 13:41:18 -0700 MIME-Version: 1.0 Sent to CCL by: Alan Shusterman [alan],[reed.edu] Dear Dr. Ajayakumar, I believe your question 1) is asking about the difference between an electrostatic potential *isosurface* and an electrostatic potential *map*. Because the electrostatic potential varies from one point in space to the next, there are many ways to present information about potentials. An isosurface shows points at which the potential is the same. A map shows how the potential varies across some arbitrarily chosen surface. If this is confusing, consider this analogy. Temperature, like potential, varies with position. If we measure the temperatures around a pot of boiling water, we could show our results by choosing one temperature value (say 30C) and showing all of the points in space where our thermometer reads this temperature (probably these would be points far away from the pot). This would be a temperature isosurface. Or, we could define an arbitrary surface (say the surface of the pot or the pot's lid), and ask how the temperature varies on this surface. There would be a range of temperatures on this surface and we would use a colored map to show the variation in temperature. Turning to question 2), there are several numbers that are used to describe these two types of images. For an isosurface, you need to say what value of the potential was chosen. Returning to my analogy, a 60C isosurface would be much more compact and located closer to the boiling water than a 30C isosurface, so the temperature would need to be provided. For a map, you need to say how the surface was chosen (a common choice is to use a surface where the electron density = 0.002 au) and then provide a legend for translating potentials into map colors. Many potentials provide only the extreme values of the legend and not the intermediate values. So when you see a range like -1.24 to +1.24, this is saying that potentials that are <= -1.24 are assigned a color at one extreme (often red) and potentials >= +1.24 are assigned a color at the other extreme (often dark blue). The extreme values, though, don't tell you how to interpret other colors. As for 3) it is usually a good idea to use the same potential-to-color mapping for all of your maps. There is no standard way to do this, but here are two choices to consider for comparing two D-A systems. Choice #1 - adjust the colors so that the full range of potentials in the *more polar* DA system can be observed (that is, no potentials fall outside the color range). Applying this same mapping for the *less polar* DA system will create a map with fewer colors and the colors will be dominated by the middle of the potential-to-color legend (often green). Choice #2 - adjust the colors so that the full range of potentials in the *less polar* DA system can be observed. Now the colors on both maps will span the full color spectrum, but the *more polar* DA system can still be identified because it will have larger regions colored with the extreme colors (large red and/or dark blue?). 4) I use Spartan (www.wavefun.com). It's very easy to learn and use. It is not free, but there are a variety of packages with different prices Best wishes, Alan On 3/28/14 11:57 PM, ajay mr mr.ajay.mr- -gmail.com wrote: > Dear CCL subscribers, > > I was confused for a long time about the representation/visualization > of electrostatic potential (ESP) surface (or mapping). In many > litterateurs I saw the authors are describing the electron density > differences of various motifs in an aromatic molecule, say, donor- > acceptor (D-A) kind of molecule. Using this surface plots they could > easily establish the electronic nature similar kind of systems (a > class of D-A molecules). > > My doubts are, > 1) Difference between Electrostatic potential and electrostatic > potential mapping?? > 2) What is the significance of the scale of the surface plots (e.g. > -1.24 to +1.24 eV)?? > 3) If I want to compare a set of similar D-A systems, whether I plot > all the ESP mapped figures in a same scale? > 4) Which are the best softwares (apart from GaussView) for ESP surface > plots (preferably freewares)? > > Looking for your kind support. > > Thanking you, > > Dr. M. R. Ajayakumar > School of Physical Sciences > Jawaharlal Nehru University > New Delhi - 110 067 > https://sites.google.com/site/mrajayakumarjnu/home > http://www.jnu.ac.in/Faculty/pritam/home.htmlDear subscribers, > -- 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