[molpro-user] IRC

Haitao Ma mht at mrdlab.icas.ac.cn
Tue May 31 02:42:15 BST 2005

Dear Molpro User,

   IRC could be calculated by card qsdpath, which the steepest descent 
lines would be found on one PES. With print card, all the geoms,SP energy, 
gradient and hessian will be summaried at the end of the output file, 
however, I dind't find any information about the reaction coordinate, I 
mean, the s, which should be zero at TS, negative number for reverse and 
number for forward.
   And no example or instrument would be found in the mannual! So would 
you be so nice as showing me any test or example if you have done this 
before. And I will appreciate it!
   yours sincerely

More information about the Molpro-user mailing list