Comments on: GAUSSIAN STEP MISMATCH http://vdov.net/index.php/2009/03/gaussian-step-mismatch/ (no longer) the 871,446th most popular blog on the tubes Wed, 28 Jul 2010 10:59:26 +0000 http://wordpress.org/?v=2.9.1 hourly 1 By: Sabbirra http://vdov.net/index.php/2009/03/gaussian-step-mismatch/comment-page-1/#comment-40296 Sabbirra Fri, 27 Nov 2009 10:32:32 +0000 http://vdov.net/?p=847#comment-40296 Hi, not sure this is the solution you are looking for, but I noticed that, If I just rewrite my original route plus what I want to read from the checkpoint file, it works. input file: %chk=pah2.chk %mem=30MW # b3lyp/6-31G* opt (maxcyc=100) freq=restart while my original route was # b3lyp/6-31G* opt (maxcyc=100) freq Cheers Hi,

not sure this is the solution you are looking for, but I noticed that, If I just rewrite my original route plus what I want to read from the checkpoint file, it works.

input file:

%chk=pah2.chk
%mem=30MW
# b3lyp/6-31G* opt (maxcyc=100) freq=restart

while my original route was
# b3lyp/6-31G* opt (maxcyc=100) freq

Cheers

]]> By: aboone http://vdov.net/index.php/2009/03/gaussian-step-mismatch/comment-page-1/#comment-40241 aboone Mon, 30 Mar 2009 02:32:08 +0000 http://vdov.net/?p=847#comment-40241 There's one flaw with this technique, and it's that people who are searching for the answer probably don't know how to fix it either. But at least they might speak English. There’s one flaw with this technique, and it’s that people who are searching for the answer probably don’t know how to fix it either. But at least they might speak English.

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