[molpro-user] The problem about a reversed loop to optimize CH3Cl(Cs) with casscf method

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Mon Sep 10 08:52:37 BST 2012

On 10 Sep 2012, at 08:09, 付铭凯 <fumingkai at iccas.ac.cn> wrote:

> 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)
Yes, the variables are not reset in any way when a loop completes.
> 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)
do ir1=1,#distance1
if (direction.lt.0) then
do ir2=first,last,direction


Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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