From owner-chemistry@ccl.net Thu Nov 14 14:13:00 2019 From: "Diganta Raychaudhuri digantaraychaudhuri6-x-gmail.com" To: CCL Subject: CCL: NBO in orca4.1.2 Message-Id: <-53874-191114080221-22307-V6NwxOS8y3D/m3MROdJqeA,+,server.ccl.net> X-Original-From: "Diganta Raychaudhuri" Date: Thu, 14 Nov 2019 08:02:19 -0500 Sent to CCL by: "Diganta Raychaudhuri" [digantaraychaudhuri6(a)gmail.com] I have generated the .nbo output file in orca 4.1.2. Now I want to know what do I have to do to plot the orbitals using ChemCraft. From owner-chemistry@ccl.net Thu Nov 14 16:57:00 2019 From: "David Shobe shobedavid],[gmail.com" To: CCL Subject: CCL:G: ph in computation Message-Id: <-53875-191114165548-19262-WYXd0PHle5xilLBvxRHofA~!~server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="000000000000eae0cd0597558a53" Date: Thu, 14 Nov 2019 15:55:31 -0600 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid!A!gmail.com] --000000000000eae0cd0597558a53 Content-Type: text/plain; charset="UTF-8" It's my understanding that at the atomic level there is only a protonated form and an unprotonated form, with the pH only affecting the ratio of these forms in the solution. Try to look for a computational method that accurately reproduces pKa values. On Sun, Sep 29, 2019, 10:40 AM Partha Sengupta anapspsmo,,gmail.com < owner-chemistry[a]ccl.net> wrote: > Respected Sir, > I want to study the DFT study for theronine in different ph condition. How > can I achieve this in Gaussian 09 w software? > > Yours sincerely, > PSSengupta > > -- > > > *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, > Burdwan* > --000000000000eae0cd0597558a53 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
It's my understanding that at the atomic level there = is only a protonated form and an unprotonated form, with the pH only affect= ing the ratio of these forms in the solution. Try to look for a computation= al method that accurately reproduces pKa values.


On Sun, Sep 29, 2019, 10:40 AM Partha Sengupta anapspsmo,,gmail.com <o= wner-chemistry[a]ccl.net> wrote:
Respected=C2=A0 Sir,
I want to study the DFT study = for theronine in different ph condition. How can I achieve this in Gaussian= 09 w software?

Yours sincerely,
PSSengu= pta

--
Dr. Partha Sarathi Sengupta
Asso= ciate Professor
Vivekananda Mahavidyalaya, Burdwan
<= /div>
--000000000000eae0cd0597558a53-- From owner-chemistry@ccl.net Thu Nov 14 17:32:00 2019 From: "David Shobe shobedavid{=}gmail.com" To: CCL Subject: CCL:G: Link101 Message-Id: <-53876-191114170143-20851-iM3c1tJhmwCfSvzjHIV6lA(0)server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="0000000000000fe951059755a069" Date: Thu, 14 Nov 2019 16:01:26 -0600 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid*gmail.com] --0000000000000fe951059755a069 Content-Type: text/plain; charset="UTF-8" That sounds like a typo or syntax error in your input file. We'd have to see the whole file to find it though. On Sun, Sep 29, 2019, 7:40 AM Benoit Gearald ablux13_-_gmail.com < owner-chemistry]=[ccl.net> wrote: > > Sent to CCL by: "Benoit Gearald" [ablux13!^!gmail.com] > Dear CCLers, > I want to optimize a binuclear complex of Ni2+ with "# opt ub3lyp/3-21g > geom=connectivity" using Gaussian 09. I am not able to run the GaussView > input file. The error is as follows: > String too long in BldStC. > Error termination via Lnk1e in C:\G09W\l101.exe. > I would be thankful if anyone could help me with this problem. > Best regards > Benoit> > > --0000000000000fe951059755a069 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
That sounds like a typo or syntax error in your input fil= e. We'd have to see the whole file to find it though.
=

On Sun, Sep 29, 2019, 7:40 AM Benoit Gearald ablux13_-_gmail.com <owner-chemistry]=[ccl.net> wrote:

Sent to CCL by: "Benoit=C2=A0 Gearald" [ablux13!^!gmail.com= ]
=C2=A0Dear CCLers,
=C2=A0I want to optimize a binuclear complex of Ni2+ with "# opt ub3ly= p/3-21g
=C2=A0geom=3Dconnectivity" using Gaussian 09. I am not able to run the= GaussView
=C2=A0input file. The error is as follows:
=C2=A0 String too long in BldStC.
=C2=A0 Error termination via Lnk1e in C:\G09W\l101.exe.
=C2=A0I would be thankful if anyone could help me with this problem.
=C2=A0Best regards
=C2=A0Benoit



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