[molpro-user] How to input singlet Pi state ?

[Chuanlu Yang]

Dear all users:

  I want calculate a singlet Pi state of a diatomic molecule, however, the calculation failed when I use “WF” to specify the state. Any ideas? Thanks in advance. 



Chuanlu Yang

2005-10-6

 

  There is a demo of my input

 

Geometry={angstrom;

C

O,C,r

}

basis=avtz

r=1.5

hf

wf,14,2,0
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