From owner-chemistry@ccl.net Thu Dec 31 14:54:01 2015 From: "Close, David M. CLOSED+/-mail.etsu.edu" To: CCL Subject: CCL: ModRedundant in Gaussian09? Message-Id: <-51948-151231145159-15439-CBtLwQUZYgDmNF2RU8WUrA*|*server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_06C7F82F8B40B0478AF9CEDC9ADF496E0BCF8AETSUMB2etsuedu_" Date: Thu, 31 Dec 2015 19:51:49 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED * mail.etsu.edu] --_000_06C7F82F8B40B0478AF9CEDC9ADF496E0BCF8AETSUMB2etsuedu_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable I have a calculation that is slow to converge and I would like to apply a= few constraints. In the past I have used opt=3Dmodredundant and then a fe= w constraints like D 10 11 12 13 17.22 F say, to freeze a torsion angle. = I have access to an XSEDE computer in San Diego. It runs G09.D1. I cannot= get the constraints to be recognized. In the past the constraints were id= entified with the word FROZEN in the beginning of the program, and the calc= ulation proceeded as intended and converged quickly. But on the XSEDE comp= uter the word FROZEN doesn't appear in the beginning of the program, and th= e optimization wanders and never converges. Have you any idea what needs t= o be added to the input to get the program to apply the constraints? Regards, Dave Close --_000_06C7F82F8B40B0478AF9CEDC9ADF496E0BCF8AETSUMB2etsuedu_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

 

  I have a calculation that is slow to converge= and I would like to apply a few constraints.  In the past I have used= opt=3Dmodredundant and then a few constraints like D 10 11 12 13 17.22 F s= ay, to freeze a torsion angle.   I have access to an XSEDE computer in San Diego.  It runs G09.D1.  I cannot ge= t the constraints to be recognized.  In the past the constraints were = identified with the word FROZEN in the beginning of the program, and the ca= lculation proceeded as intended and converged quickly.  But on the XSEDE computer the word FROZEN doesn’t appear in the begi= nning of the program, and the optimization wanders and never converges.&nbs= p; Have you any idea what needs to be added to the input to get the program= to apply the constraints?

  Regards, Dave Close

 

--_000_06C7F82F8B40B0478AF9CEDC9ADF496E0BCF8AETSUMB2etsuedu_-- From owner-chemistry@ccl.net Thu Dec 31 19:23:00 2015 From: "Noemi Mirkin nmirkin=umich.edu" To: CCL Subject: CCL:G: ModRedundant in Gaussian09? Message-Id: <-51949-151231174956-27863-yRqAEb8cATYI5YmnFdSa7w]^[server.ccl.net> X-Original-From: Noemi Mirkin Content-Type: multipart/alternative; boundary=001a113df3dae81b1d0528397828 Date: Thu, 31 Dec 2015 17:49:50 -0500 MIME-Version: 1.0 Sent to CCL by: Noemi Mirkin [nmirkin-#-umich.edu] --001a113df3dae81b1d0528397828 Content-Type: text/plain; charset=UTF-8 dear Dave: it is the version of gaussian, not the computer. what you have to do now is use gaussview or any graphics program and set the torsion angle at 17.22. then in your input D 10 11 12 13 F this will work noemi --001a113df3dae81b1d0528397828 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
dear Dave:

it is the version of gaussian, not the computer. w= hat you have to do now is use gaussview or any graphics program and set the= torsion angle at 17.22.

then in your input=C2=A0

D 10 =C2=A011 =C2= =A012 13 =C2=A0F

this will work

noemi
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