[molpro-user] BSSE Problems (fwd)

Ioannis Kerkines 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.

Cheers,
Tim

>  ***,CN BSSE
>  memory,100,M
>                                                                                  !gprint,basis
>  file,1,cn.int
>  file,2,cn.wfc
>                                                                                  !
>  inttyp=ints
>  geomtyp=zmat
>

basis={
spdf,C,aug-cc-pVTZ;c;
spdf,N,aug-cc-pVTZ;c;
!
}
!

>                                                                                  !
>  r1=[1.182,1.172,1.162] angs;
>                                                                                  !
>
>  do i=1,#r1
>
r=r1(i)
>                                                                                  !

geom={
noorient;
N
C N r
endz
}

>                                                                                  !
>  dummy,N;
>                                                                                  !
>  rhf
>  wf,6,4,2;
>  occ,2,1,1,0;
>  open,1.2,1.3;
>  orbital,2130.2;
>  orbprint,5
>  pop;individual;
>                                                                                  !
>  rccsd(t);
>  start 2130.2;
>  core,2,0,0,0;
>  wf,6,4,2;
>                                                                                  !
>  enddo;
>                                                                                  !
>  ---
>

```