[molpro-user] Error in atomic_occupation using ECP

[Jason Byrd]

Molpro users,

I am encountering this error while using the alkali ECP's (for example 
Rb here)

  Unimplemented ecp core:  36 No density guess

  ? Error
  ? unknown occupation
  ? The problem occurs in atomic_occupation

Nothing changes the error, e.g. setting the occupation manually (how 
hard can 2 or 4 electrons be in a singlet sigma?).  A "fix" is setting 
start,h0 for the hf call, however based on recent results I think that 
this is leading to bad hf wavefunctions.

Attached is my input file.

Jason

-- 
Graduate Student
Department of Physics
University of Connecticut U-3046
2152 Hillside Road
Storrs, CT 06269-3046

Office: P209
Tel: 860-486-3484
Email: byrd at phys.uconn.edu

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