FYI on Counterpoise Correction

[Jacek Klos]

Dear Molpro User,

 As I remember I hit the same problem in He_2 coupled cluster 
calculations.
 The dummy He atom didn't want to be dummy, and energy was the same.
 I have put 'noorient' card to geometry definition:
 geometry={noorient;...

 and this time dummy card worked as required.


 Brest regards
 ->
 Jacek, 2002 Aug 22

 /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\
 Dr Jacek Klos                     >
 Institute of Theoretical Chemistry>
 University of Nijmegen            > - Investing space without a place
 Toernooiveld 1                    > - Confusing grace with outer space
 6525 ED Nijmegen, The Netherlands >          "Edweena" , The Residents


> On Tue, 20 Aug 2002, Daniel Brue wrote:
>
> > Dear Molpro Users,
> > I encountered a problem in doing an internal energy calculation on 
diatomic
> > lithium. Here is my test input file:
> >
> > ***, Li spin dummy test
> > memory,2,m
> > geometry={x,y,z,bohr;li1;li2,li1,7.8};
> > basis=vtz;
> > dummy
> > hf;
> > dummy,li1
> > hf;
> > ---
> >
> > Both Hartree-Fock calculations produce the same energy regardless of 
the dummy
> > lithium atom. However, editing the geometry card to read:
> > geometry={x,y,bohr;li1;li2,li1,7.8};
> > which is the same as above but without the z, corrected the problem by
> > changing the D2h symmetry to C2v. The confusing part is that no errors 
were
> > given, it simply calculated the same energy over again.