[molpro-user] improving basis set in CASSCF calculation

[Peterson, Kirk]

Dear Joonghan,

should be easy, something like:

basis=6-31g*

rhf
multi

basis=6-311g*

multi


best,

-Kirk

On Jun 29, 2014, at 6:04 AM, Joonghan Kim <quantum99 at gmail.com<mailto:quantum99 at gmail.com>> wrote:

Hi,

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.
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Assistant Professor
Department of Chemistry
The Catholic University of Korea
Bucheon, Gyunggi-do 420-743, Korea
(Tel)+82-2-2164-4338
(Fax)+82-2-2164-4764
(E-mail) joonghankim at catholic.ac.kr<mailto:joonghankim at catholic.ac.kr>, quantum99 at gmail.com<mailto:quantum99 at gmail.com>
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