TURBOMOLE Users Forum

Installation and usage of TURBOMOLE => TMOLE Script => Topic started by: acapobia on October 11, 2008, 09:44:40 AM

Title: Multidimensional scan tmole
Post by: acapobia on October 11, 2008, 09:44:40 AM

Is there a way to get a multidimensional scan w. the current version of the script tmole?

 I mean something like:
o
h   1   d1
h   1   d2  2 a1

d1  0.96
d2  0.96
a1  104.0

parameters to scan:

d1    0.96   0.1     1.0
a1   104.0   0.5  107.0

Thanks in advance.

amedeo

Title: Re: Multidimensional scan tmole
Post by: sprkm on December 15, 2010, 04:56:31 PM

I am also interested in doing multidimensional scans in tmole.  I have tried to do one in TmoleXClient V3.01 but it does not work.  All of the input files are generated but the geometry optimizations fail before the first single point calculation has completed.  Is there a problem with using more than one fixed internal coordinate?