[molpro-user] improving basis set in CASSCF calculation

Joonghan Kim quantum99 at gmail.com
Sun Jun 29 14:04:28 BST 2014


I would like to use larger basis set than previous CASSCF calculations.
For example, CAS(12,10)/6-31G(d) calculations have been done.
Then, I would like to calculate CAS(12,10)/6-311G(d) with reading the
molecular orbitals of CAS(12,10)/6-31G(d).
How can I do this ?

Thank you in advance.

Joonghan Kim

Joonghan Kim, Ph. D.
Assistant Professor
Department of Chemistry
The Catholic University of Korea
Bucheon, Gyunggi-do 420-743, Korea
(E-mail) joonghankim at catholic.ac.kr, quantum99 at gmail.com
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