[molpro-user] The problem about a reversed loop to optimize CH3Cl(Cs) with casscf method
fumingkai at iccas.ac.cn
Mon Sep 10 08:09:53 BST 2012
recently,I want to use a loop program to optimize CH3Cl(Cs) with casscf method.And
I try to use the following design:
However,everytime when the "distance2" loop is over, there is a big gap between the two configuration before and after.For example, [1.7,1.1]come after[1.8,0.8].So I want the second loop run in reverse direction when the number of first loop is even.But,the i is the total count value.So I am confused about how to use IF command to achieve my aim.
Generally speaking, I have two question:
1. the value of rch, alpha,beta and delta in next loop is the the result of previous or not?(I mean the result of previous cycle or the initial value I set)
2. How to make the second loop run in reversed direction when the the number of first loop is even?(I want to use IF command,but "i" is total count value.And I also don't know the command of reverse loop)
Any suggestions will be appreciated.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user