Tuesday, January 1, 2013

Computational Chemistry Highlights: December issue

The December issue of Computational Chemistry Highlights is out.

CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here.

Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen:

Popular Highlights of 2012


Anonymous said...

May be my question is not suitable for here but here is the best place about the GAMESS which I know.
I'm trying to study the TS of a 2+3 reaction. In one of your previous post (in the comments) you have mentioned that after optimization of product, someone should fix two bonds in a special value (2A).
I am trying to fix two bonds in the input but GAMESS ignores one of fixed values and only one of the bonds is regarded as fixed.
I tried different ways in the input but they were not successful.
I wanted two know how should fix two bonds in the input?
Thank you in advance for you help.

My example INPUTS:
$zmat dlc=.t. auto=.t. ifzmat(1)=1,2,24 1,6,28 fvalue(1)=2.00 $end
$zmat dlc=.t. auto=.t. ifzmat(1)=1,2,24 fvalue(1)=2.00 ifzmat(1)=1,6,28 fvalue(1)=2.00 $end
$zmat dlc=.t. auto=.t. ifzmat(1)=1,2,24 fvalue(1)=2.00 ifzmat(2)=1,6,28 fvalue(2)=2.00 $end
$zmat dlc=.t. auto=.t. ifzmat=1,2,24 1,6,28 fvalue(1)=2.00 $end

Jan Jensen said...

This should work:

$zmat dlc=.t. auto=.t. ifzmat(1)=1,2,24 1,6,28 fvalue(1)=2.00, 2.00 $end

Anonymous said...

Thank you sooooooooooooooooo much