[molpro-user] IRC in molpro

Hans-Joachim Werner werner at theochem.uni-stuttgart.de
Tue May 26 18:37:14 BST 2015

Dear Bo Long,

there are variables qsdstep and qsdirc set by the program, which give you the step length and
the total length of a reaction path search, respectively. You first have to locate the TS
and then start the reaction path search from there. It is advisable to compute the hessian
in each step (or at every second or third step, use option numhess). If you need to use 
numerical gradients (e.g. for MRCI) save the variables if numstep.eq.0, e.g.

 if(numstep.eq.0) then
   rstep(ii)=qsdstep           ! step length
   rpath(ii)=qsdirc            ! reaction path (sum of step lengths)
   e_da(ii)=energd             ! MRCI+Q energy
end if

Use option,idir to determine in which direction to go from the TS. 

Best regards
Joachim Werner
Prof. Dr. Hans-Joachim Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: +49 711 / 685 64400
Fax: +49 711 / 685 64442
email: werner at theochem.uni-stuttgart.de

> Am 24.05.2015 um 10:12 schrieb Bo Long <wwwltcommon at sina.com>:
> Dear Prof. Werner,
>   I am so sorry to interrupt you! When I do IRC calculations using Molpro Code, I do not find the information about the reaction coordinate, I mean, the s, which should be zero at TS, negative number for reverse and positive number for forward. Thank you for your help!
> Best Wishes,
> Bo Long

More information about the Molpro-user mailing list