FYI on Counterpoise Correction

[Daniel Brue]

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. 

Daniel Brue
Undergraduate Research Assistant
University of Oklahoma