From owner-chemistry@ccl.net Sun Apr 7 00:43:00 2013 From: "Steven Kirk stevenrkirk||gmail.com" To: CCL Subject: CCL: ORCA wavefunction for QTAIM Message-Id: <-48536-130407003425-13120-zKXA+06zsVD+dFD7YGaHdg]![server.ccl.net> X-Original-From: Steven Kirk Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 07 Apr 2013 12:34:25 +0800 MIME-Version: 1.0 Sent to CCL by: Steven Kirk [stevenrkirk===gmail.com] On 4/7/2013 11:25 AM, Nazanin Jamshidi na.jamshidi{}gmail.com wrote: > Is there any way to write ORCA wavefunction //in format of wfn or wfx > /files/? Currently your best bet is to persuade ORCA to generate a MOLDEN-format file. There is a converter program (search online for 'molden2aim') that should be able to convert that file to .WFN format. I am in the process of adding direct support of wavefunctions from ORCA (and other electronic structure codes) to our code AIMPAC2. When this is ready I will announce it on CCL. Steve Kirk -- Prof. Steven R. Kirk (steven.kirk::cantab.net, suwen::hunnu.edu.cn) 100 Talents of Hunan Award Recipient Dept. of Chemistry and Chemical Engineering, Hunan Normal University 36 Lushan Road, Changsha 410081, Hunan Province, P.R. China Website: http://www.beaconresearch.org From owner-chemistry@ccl.net Sun Apr 7 09:41:00 2013 From: "Cherif F Matta cherif.matta]_[msvu.ca" To: CCL Subject: CCL:G: Nuclear repulsion energy apparent inconsistency in a SP calculation? Message-Id: <-48537-130407093848-9945-/JfyXly3izeHuSu+D+8JXA(_)server.ccl.net> X-Original-From: "Cherif F Matta" Date: Sun, 7 Apr 2013 09:38:47 -0400 Sent to CCL by: "Cherif F Matta" [cherif.matta^msvu.ca] Dear All, I ran a (B3LYP/6-31G(d,p)) single point calculation on a very large molecule in GAUSSIAN09 with the following commands/keywords: =========== # B3LYP/6-31G** field=z+100 NoSymm Integral(UltraFineGrid) =========== and found the following apparent inconsistency: At the beginning of the calculation, the nuclear repulsion energy was calculated and found approx. = 2308.0718 Hartrees. The relevant section of the output reads: =========== Two-electron integral symmetry is turned off. 490 basis functions, 882 primitive gaussians, 490 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2308.0718021068 Hartrees. =========== Yet near the end of the output (after the final listing of the electric multipole moments), the nuclear repulsion energy (now called N-N) is evaluated at approx. 2323.5593 Hartrees. The relevant section of the output reads: =========== N-N= 2.323559296252D+03 E-N=-7.122200886560D+03 KE= 1.065236901083D+03 =========== This is an enormous change (not a small numerical rounding error). Of course the two number should be identical given that the geometry was frozen and not optimized. Anyone has a hint as to what may be going on? What are we missing here? Many thanks for any help. Cherif ------------------------------------------- Cherif F. Matta, PhD, HDR, FRSC(UK) Associate Professor Department of Chemistry and Physics Mount Saint Vincent University Halifax, NS, Canada B3M 2J6. & Adjunct Professor, Dalhousie University (Canada) Adjunct Professor, Saint Mary's University (Canada) ------------------------------------------- Tel.: +1(902) 457 6142 Fax: +1(902) 457 6134 Web-site: http://chem.utoronto.ca/~cmatta/ ------------------------------------------- From owner-chemistry@ccl.net Sun Apr 7 18:10:00 2013 From: "Reis Heribert hreis[]eie.gr" To: CCL Subject: CCL:G: Nuclear repulsion energy apparent inconsistency in a SP calculation? Message-Id: <-48538-130407180841-26785-LYWCmKgGzm2uxJQ5gSrZtA],[server.ccl.net> X-Original-From: Reis Heribert Content-Type: multipart/alternative; boundary=e89a8f503792a2a8b104d9cc8fd2 Date: Sun, 7 Apr 2013 17:08:32 -0500 MIME-Version: 1.0 Sent to CCL by: Reis Heribert [hreis{:}eie.gr] --e89a8f503792a2a8b104d9cc8fd2 Content-Type: text/plain; charset=ISO-8859-1 Dear Cherif, I'm not sure, but could it be that one value (presumably the first) is without the effect of the field, while the other is in-field? Heribert On Sun, Apr 7, 2013 at 8:38 AM, Cherif F Matta cherif.matta]_[msvu.ca < owner-chemistry- -ccl.net> wrote: > > Sent to CCL by: "Cherif F Matta" [cherif.matta^msvu.ca] > Dear All, > > I ran a (B3LYP/6-31G(d,p)) single point calculation on a very large > molecule in GAUSSIAN09 with the following commands/keywords: > > =========== > # B3LYP/6-31G** field=z+100 NoSymm Integral(UltraFineGrid) > =========== > > and found the following apparent inconsistency: > > At the beginning of the calculation, the nuclear repulsion energy was > calculated and found approx. = 2308.0718 Hartrees. The relevant section of > the output reads: > > =========== > Two-electron integral symmetry is turned off. > 490 basis functions, 882 primitive gaussians, 490 cartesian basis > functions > 91 alpha electrons 91 beta electrons > nuclear repulsion energy 2308.0718021068 Hartrees. > =========== > > Yet near the end of the output (after the final listing of the electric > multipole moments), the nuclear repulsion energy (now called N-N) is > evaluated at approx. 2323.5593 Hartrees. The relevant section of the > output reads: > > =========== > N-N= 2.323559296252D+03 E-N=-7.122200886560D+03 KE= 1.065236901083D+03 > =========== > > This is an enormous change (not a small numerical rounding error). Of > course the two number should be identical given that the geometry was > frozen and not optimized. > > Anyone has a hint as to what may be going on? What are we missing here? > > Many thanks for any help. > > Cherif > > > ------------------------------------------- > Cherif F. Matta, PhD, HDR, FRSC(UK) > Associate Professor > Department of Chemistry and Physics > Mount Saint Vincent University > Halifax, NS, Canada B3M 2J6. > & > Adjunct Professor, Dalhousie University (Canada) > Adjunct Professor, Saint Mary's University (Canada) > ------------------------------------------- > Tel.: +1(902) 457 6142 Fax: +1(902) 457 6134 > Web-site: http://chem.utoronto.ca/~cmatta/ > -------------------------------------------> > > --e89a8f503792a2a8b104d9cc8fd2 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Cherif,

I'm not sure, but = could it be that one value (presumably the first) is without the effect of = the field, while the other is in-field?

Heribert


On Sun, Apr 7, 2013 at 8:38 AM, Cherif F= Matta cherif.matta]_[msvu.ca <owner-= chemistry- -ccl.net> wrote:

Sent to CCL by: "Cherif F Matta" [cherif.matta^msvu.ca]
Dear All,

I ran a (B3LYP/6-31G(d,p)) single point calculation on a very large molecul= e in GAUSSIAN09 with the following commands/keywords:

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
# B3LYP/6-31G** field=3Dz+100 NoSymm Integral(UltraFineGrid)
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

and found the following apparent inconsistency:

At the beginning of the calculation, the nuclear repulsion energy was calcu= lated and found approx. =3D 2308.0718 Hartrees. The relevant section of the= output reads:

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
=A0Two-electron integral symmetry is turned off.
=A0 =A0490 basis functions, =A0 882 primitive gaussians, =A0 490 cartesian = basis functions
=A0 =A0 91 alpha electrons =A0 =A0 =A0 91 beta electrons
=A0 =A0 =A0 =A0nuclear repulsion energy =A0 =A0 =A02308.0718021068 Hartrees= .
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

Yet near the end of the output (after the final listing of the electric mul= tipole moments), the nuclear repulsion energy (now called N-N) is evaluated= at approx. 2323.5593 Hartrees. =A0The relevant section of the output reads= :

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
=A0N-N=3D 2.323559296252D+03 E-N=3D-7.122200886560D+03 =A0KE=3D 1.065236901= 083D+03
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

This is an enormous change (not a small numerical rounding error). Of cours= e the two number should be identical given that the geometry was frozen and= not optimized.

Anyone has a hint as to what may be going on? What are we missing here?

Many thanks for any help.

Cherif


-------------------------------------------
Cherif F. Matta, PhD, HDR, FRSC(UK)
Associate Professor
Department of Chemistry and Physics
Mount Saint Vincent University
Halifax, NS, Canada B3M 2J6.
&
Adjunct Professor, Dalhousie University (Canada)
Adjunct Professor, Saint Mary's University (Canada)
-------------------------------------------
Tel.: +1(902) 457 6142 =A0Fax: +1(902) 457 6134
Web-site: =A0http://chem.utoronto.ca/~cmatta/
-------------------------------------------



-=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/



--e89a8f503792a2a8b104d9cc8fd2--