[molpro-user] Hello, I am new user of molpro2010.1 package and have a question about controlling the number of virtual orbitals in MCSCF calculation.

이인성 (화학과) islee at unist.ac.kr
Fri Jan 6 05:02:13 CET 2017

Dear, developers of MOLPRO package.

I am a new user of MOLPRO and I have a question.

I calculate F-NAIBP molecule (C20NH19F) so it has total 154 electrons.(charge=1)

In this molecule, it has 346 orbitals including virtual orbitals.

But, I do not need all of these orbitals, so I want to slice out some of virtual orbitals in SA-MCSCF calculation.

(ex) Among 346 orbitals, just include 150 orbitals from the bottom and the remaining orbitals are removed.)

If it is possible, then the calculation efficiency increase considerably.

Is there any method to cut some virtual orbitals in SA-MCSCF in molpro?

Thank you for Reading my mail.


In Seong Lee
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