Hi,

I want to do a single point calculation, then another single point calculation but interchange an occupied orbital and an unoccupied orbital in the first run. In other words, how to calculate the imaginary configutation state by interchanging some orbitals, it maybe has no physical meaning, but it is interesting. Thanks.

Best wishes,
WangBw

the State Key Lab of Rare Earth
Peking University, China
  
Received on 2003-10-15 10:43:25