[molpro-user] correlation energy
cylin at rsc.anu.edu.au
Wed Sep 7 10:53:19 BST 2005
Dear Molpro users.
I am trying to obtain the "EXACT" calculated energy for Be atom with
I found the HF energy is satisfactory, but the MP2, is wrong by 0.56
mHartree by comparing with other programs.
This is a series issue, and believed to be the problem while not all
the orbitals are included in the calculation.
Is there a flag/keyword to turn on the full MP2, CCSD calculation?
btw, "core" doesn't work.
More information about the Molpro-user