[molpro-user] ump2 method in molpro is different from the one in gaussian?
theochemly at gmail.com
Fri Mar 18 21:54:19 GMT 2011
I found the ump2 calculation in molpro get different energy from the
one of Gaussian, but they have the same UHF energies.
This is from molpro:
The input file is
and output file is
1PROGRAM * UMP2 (Unrestricted open-shell)
Reference energy -1463.161083731141
Correlation energy -2.548208935082
!UMP2 STATE 1.4 Energy -1465.709292666223
This is from gaussian:
Since they have the same UHF energy, the wavefunction, orbitals etc
are the same. The difference can only come from the correlation energy
So I want to know the methodolody for UMP2 is different in Molpro and
gaussian? I checked the molpro manule and did not get any useful
information for that. If you have some experiences, please share with
me. Thanks in advance.
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