[molpro-user] how to distinguish 2p and 3p contribution when selecting an active orbital

Yang Yang yang13404 at hotmail.com
Wed Oct 30 15:53:40 GMT 2013

Hi, Dear Molpro community,

I need to include the 3p and 3s orbital of a metal in the active orbitals (CASSCF and CASPT2 calculations). While i can find out which atom the orbital is located at through generating CUBE files, it is not clear whether the orbital is 2p or 3p, or whether 2s or 3s. Also, the "print orbitals" option only give something like"1 1s      1 1s      1 1s      1 1s      1 1s      1 1s" without referring to which atom and which s or p orbital (i.e. 2s or 3s, 2p or 3p?)

Is there a easy way to know the contribution of 3p orbital of a specific atom ?

Thanks a lot!


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