[molpro-user] BSSE Problems (fwd)
jkerkin at cc.uoa.gr
Fri Mar 18 10:43:09 GMT 2005
Tim Giese replied to my request and the problem was solved. I forward his
answer to the list, under his permission.
---------- Forwarded message ----------
Date: Thu, 17 Mar 2005 09:13:03 -0600
From: Timothy Giese
To: Ioannis Kerkines
Subject: Re: [molpro-user] BSSE Problems
I think this may just be an ordering problem. I think you want to redefine the
geometry WITHIN the do-loop.
All I did below was interchange where the basis and geometry definitions are
within the input file.
What you were trying to do is kind of interesting, but I seriously doubt that
molpro's input parser is smart enough to realize that you meant for r1(n) to be
a pointer variable whose address to which it is pointing is reassigned in the
do-loop... so you need to use a simpler approach to how you use variables.
> ***,CN BSSE
> r1=[1.182,1.172,1.162] angs;
> do i=1,#r1
C N r
> start 2130.2;
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