On Wed, Jul 6, 2016 at 12:00 PM, Pierre Archirel pierre.archirel*_*u-psud.fr <owner-chemistry%ccl.net> wrote:

Sent to CCL by: "Pierre=C2=A0 Archirel" [pierre.archirel[]u-psud.fr] Dear colleagues,
I am using gaussian 09 RevD01 with freq=3Danharm on a rather large molecule=
(36 atoms) and the calculation has been now running for 150 hours on an 8 c= ore machine. I am wondering if the total cpu time can be evaluated. I have = already got 100 DFT energies, is it possible to know the total number of DF= T calculations, to be done? Is it related to the 3n-6 degrees of freedom of= the molecule?
Many thanks in advnce,
Pierre Archirel
LCP, Orsay, France
pierre.archirel//u-psud.fr

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Francisco Guzman
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Otto H. York Department of Chemical, Biological and = Pharmaceutical Engineering
New Jersey Institute of Technology

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Cell:=C2=A0347-806-3977

--001a1141d9b611c9660536fb39aa-- From owner-chemistry@ccl.net Wed Jul 6 14:59:01 2016 From: "Close, David M. CLOSED .. mail.etsu.edu" To: CCL Subject: CCL:G: G gaussian calculation with freq=anharm Message-Id: <-52283-160706145501-16483-om35ALVA4IZhmzWWEZWnJg%x%server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 6 Jul 2016 18:54:52 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED%a%mail.etsu.edu] Pierre: There is not information here to guess what's going on. It would be best to animate the steps to see what the problem is. Often after 15-20 iterations you are close to convergence. But then something happens. For example a small oscillation sets in involving two nearby energies that could result from a small rotation back and forth. Regards, Dave Close -----Original Message----- > From: owner-chemistry+closed==etsu.edu:ccl.net [mailto:owner-chemistry+closed==etsu.edu:ccl.net] On Behalf Of Pierre Archirel pierre.archirel*_*u-psud.fr Sent: Wednesday, July 06, 2016 12:01 PM To: Close, David M. Subject: CCL:G: G gaussian calculation with freq=anharm Sent to CCL by: "Pierre Archirel" [pierre.archirel[]u-psud.fr] Dear colleagues, I am using gaussian 09 RevD01 with freq=anharm on a rather large molecule (36 atoms) and the calculation has been now running for 150 hours on an 8 core machine. I am wondering if the total cpu time can be evaluated. I have already got 100 DFT energies, is it possible to know the total number of DFT calculations, to be done? Is it related to the 3n-6 degrees of freedom of the molecule? Many thanks in advnce, Pierre Archirel LCP, Orsay, France pierre.archirel//u-psud.frhttp://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 Wed Jul 6 18:31:01 2016 From: "Jens Spanget-Larsen spanget:+:ruc.dk" To: CCL Subject: CCL:G: SV: CCL:G: G gaussian calculation with freq=anharm Message-Id: <-52284-160706181100-7880-3hQ1sqbLGWEkS64JajNzDQ]|[server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: da-DK Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F67448BA2FB5DMBX1adrucdk_" Date: Wed, 6 Jul 2016 22:10:54 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget[a]ruc.dk] --_000_A94E15A372E6194CA8719D62642F67448BA2FB5DMBX1adrucdk_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hello Pierre! Gaussian freq=3Danharmo calculations are simply extremely time-consuming. A= few years ago we performed anharmonic analyses for a large number of syste= ms using B3LYP DFT and the modest basis set 6-31G* (see below). The largest= molecule we treated was usnic acid with 41 atoms; the calculation ran for = more than 54 days on a 4 core machine. It completed successfully. Yours, Jens >--< J. Spanget-Larsen, B. K. V. Hansen, P. E. Hansen: "OH stretching frequencie= s in systems with intramolecular hydrogen bonds. Harmonic and anharmonic an= alyses", Chem. Phys. 389, 107-115 (2011). DOI: 10.1016/j.chemphys.2011.09.0= 11. ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget|a|ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ ________________________________________ Fra: owner-chemistry+spanget=3D=3Druc.dk|a|ccl.net [owner-chemistry+spanget= =3D=3Druc.dk|a|ccl.net] på vegne af Pierre Archirel pierre.archirel*_*u-= psud.fr [owner-chemistry|a|ccl.net] Sendt: 6. juli 2016 18:00 Til: Jens Spanget-Larsen Emne: CCL:G: G gaussian calculation with freq=3Danharm Sent to CCL by: "Pierre Archirel" [pierre.archirel[]u-psud.fr] Dear colleagues, I am using gaussian 09 RevD01 with freq=3Danharm on a rather large molecule (36 atoms) and the calculation has been now running for 150 hours on an 8 c= ore machine. I am wondering if the total cpu time can be evaluated. I have = already got 100 DFT energies, is it possible to know the total number of DF= T calculations, to be done? Is it related to the 3n-6 degrees of freedom of= the molecule? Many thanks in advnce, Pierre Archirel LCP, Orsay, France pierre.archirel//u-psud.fr -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F67448BA2FB5DMBX1adrucdk_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hello Pierre!

Gaussian freq=3Danharmo calculatio= ns are simply extremely time-consuming. A few years ago we performed anharm= onic analyses for a large number of systems using B3LYP DFT and the mo= dest basis set 6-31G* (see below). The largest molecule we treated was usnic acid with 41 atoms; the calculation ran for = more than 54 days on a 4 core machine. It completed successfully.

Yours, Jens >--<

J. Spanget-Larsen, B. K. V. Hansen= , P. E. Hansen: "OH stretching frequencies in systems with intramolecu= lar hydrogen bonds. Harmonic and anharmonic analyses", Chem. Phys. 389, 107-115 (2011). DOI: 10.1016/j.chemphys.2011.09.011.

------------------------------= ------------------------
JENS SPANGET-LARSEN         = Office:      +45 4674 2710
Dept. of Science        &nbs= p;   Fax:         +45= 4674 3011
Roskilde University         = Mobile:      +45 2320 6246
P.O.Box 260         &nb= sp;       E-Mail:     spanget|a|ruc.dk
DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk|a|ccl.net [owner-chemistry+s= panget=3D=3Druc.dk|a|ccl.net] på vegne af Pierre Archirel pierre.arc= hirel*_*u-psud.fr [owner-chemistry|a|ccl.net]
Sendt: 6. juli 2016 18:00
Til: Jens Spanget-Larsen
Emne: CCL:G: G gaussian calculation with freq=3Danharm

Sent to CCL by: "Pierre Archirel" [pierre.archirel[]u-psud.= fr]
Dear colleagues,
I am using gaussian 09 RevD01 with freq=3Danharm on a rather large molecule=
(36 atoms) and the calculation has been now running for 150 hours on an 8 c= ore machine. I am wondering if the total cpu time can be evaluated. I have = already got 100 DFT energies, is it possible to know the total number of DF= T calculations, to be done? Is it related to the 3n-6 degrees of freedom of the molecule?
Many thanks in advnce,
Pierre Archirel
LCP, Orsay, France
pierre.archirel//u-psud.fr

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