From owner-chemistry@ccl.net Thu Jan 21 07:56:01 2016 From: "Marco Ferreira marcoantbf-#-gmail.com" To: CCL Subject: CCL: HF-D dispersion software Message-Id: <-51970-160121004856-19652-5i7iRKXdCUe1ZRZnqoYEUQ-x-server.ccl.net> X-Original-From: "Marco Ferreira" Date: Thu, 21 Jan 2016 00:48:55 -0500 Sent to CCL by: "Marco Ferreira" [marcoantbf||gmail.com] Dear members Is there any software that deals with HF-D calculations, I mean, containing the parametrized dispersion functions for HF? Regards Marco From owner-chemistry@ccl.net Thu Jan 21 09:55:00 2016 From: "Tian Shi gpview.:.life-tp.com" To: CCL Subject: CCL: GPView 1.0 Message-Id: <-51971-160121094114-18549-aeJGnynHChmjKq1k4qyZvw ~ server.ccl.net> X-Original-From: "Tian Shi" Date: Thu, 21 Jan 2016 09:41:07 -0500 Sent to CCL by: "Tian Shi" [gpview|-|life-tp.com] Dear All, We recently develop a software for visualization and analysis purpose. It's free of charge. You can download it from: life-tp.com/gpview Thanks, Sincerely, Best Wishes, Tian Shi & Ping Wang From owner-chemistry@ccl.net Thu Jan 21 15:13:01 2016 From: "Diego Vicente Moreno Rodriguez dvmorenor+/-unal.edu.co" To: CCL Subject: CCL: HF-D dispersion software Message-Id: <-51972-160121145130-14352-uZraF/Q89COm9qfKgTejMQ],[server.ccl.net> X-Original-From: Diego Vicente Moreno Rodriguez Content-Type: multipart/alternative; boundary=001a114283187078680529dd6dab Date: Thu, 21 Jan 2016 13:51:04 -0600 MIME-Version: 1.0 Sent to CCL by: Diego Vicente Moreno Rodriguez [dvmorenor]_[unal.edu.co] --001a114283187078680529dd6dab Content-Type: text/plain; charset=UTF-8 Marco, Orca have HF-3c, or maybe GAMESS-US version in the manual say "DC = a flag to turn on Grimme's empirical dispersion correction, involving scaled R**(-6) terms. N.B. This empiricism may also be added to plain Hartree-Fock, by choosing DFTTYP=NONE with DC=.T. Three different versions exist, see IDCVER. (default=.FALSE., except if DFTTYP=B97-D, wB97X-D) " for orca you can see: https://sites.google.com/site/orcainputlibrary/semiempirical-methods I hope help us Diego 2016-01-20 23:48 GMT-06:00 Marco Ferreira marcoantbf-#-gmail.com < owner-chemistry,+,ccl.net>: > > Sent to CCL by: "Marco Ferreira" [marcoantbf||gmail.com] > Dear members > > Is there any software that deals with HF-D calculations, I mean, containing > the parametrized dispersion functions for HF? > > Regards > > Marco> > > -- Diego V. Moreno R. --001a114283187078680529dd6dab Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Marco,

Orca have HF-3c, or ma= ybe GAMESS-US version in the manual say

"DC =3D a flag to = turn on Grimme's empirical dispersion
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 c= orrection, involving scaled R**(-6) terms.
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 N= .B. This empiricism may also be added to plain
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 H= artree-Fock, by choosing DFTTYP=3DNONE with DC=3D.T.
=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0=C2=A0 Three different versions exist, see IDCVER.
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 (= default=3D.FALSE., except if DFTTYP=3DB97-D, wB97X-D) "

for orca you can see:
https://sites.google.com/site/= orcainputlibrary/semiempirical-methods


I hope help us<= br>
Diego

2016-01-20 23:48 GMT-06:00 Marco Ferreira marcoantbf-#-gmail.com <owner-chemistry,+,ccl.net>= :

Sent to CCL by: "Marco=C2=A0 Ferreira" [marcoantbf||gmail.com]
Dear members

Is there any software that deals with HF-D calculations, I mean, containing=
the parametrized dispersion functions for HF?

Regards

Marco



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--
Diego V. Moreno R.
--001a114283187078680529dd6dab-- From owner-chemistry@ccl.net Thu Jan 21 20:08:00 2016 From: "Tian Shi gpview*_*life-tp.com" To: CCL Subject: CCL: GPView 1.0 manual available Message-Id: <-51973-160121200703-11520-Cdc6lyqnvY5oFsiz1Xy4Wg-x-server.ccl.net> X-Original-From: "Tian Shi" Date: Thu, 21 Jan 2016 20:07:02 -0500 Sent to CCL by: "Tian Shi" [gpview.:.life-tp.com] Dear All, The GPView 1.0 manual is available in http://life-tp.com/gpview for download. GPView is a software we developed recently for analysis and visualization purpose. You can download and use it for free. Best Regards, Tian Shi and Ping Wang From owner-chemistry@ccl.net Thu Jan 21 22:06:01 2016 From: "Prasenjit Seal seal.prasenjit ~ gmail.com" To: CCL Subject: CCL: Problem in running QChem Message-Id: <-51974-160121220437-29360-8teP1pLOtMmKbNL5aCd0IA**server.ccl.net> X-Original-From: "Prasenjit Seal" Date: Thu, 21 Jan 2016 22:04:13 -0500 Sent to CCL by: "Prasenjit Seal" [seal.prasenjit[]gmail.com] Hi, I am a beginner of QChem program. I have a problem (that might be simple to many users) while running this code. Whenever I try to run a job at our cluster, this is the error I receive every time. *************************************************************** Problem with processed rem input line: METHOD B3LYP Q-Chem fatal error occurred in module /short/z00/cyl900/qchem/trunk/qparser/read_rem.C, line 288: Illegal rem input in read_rem *************************************************************** I changed the JOBTYPE from SP to Optimization to Frequency, changed the method even just to see whether they have some problem with the combinations I provided. But every time, the same things happen. This is really very disturbing. Any kind of help or idea will highly be appreciated. For kind convenience, given below is the $rem section ************************************************ $rem BASIS = 6-31G* GUI = 2 JOB_TYPE = SP METHOD = B3LYP SCF_CONVERGENCE = 8 SCF_MAX_CYCLES = 200 XC_GRID = 1 $end ************************************************ Thanks and best regards, Prasenjit