MCSCF optimizing with contracted basis set
cwc at Oxygen.Chem.nthu.edu.tw
cwc at Oxygen.Chem.nthu.edu.tw
Wed Jan 26 08:33:16 GMT 2000
Dear Sir,
I used MOLPRO 2000.1 to optimize a molecule with the MCSCF/ANO method
Then, I got a error message:
-----------------------------------------------------------------------
Sorry, MCSCF gradients with frozen core not yet implemented in Alaska. Please try to use gradtyp=cadpac
(this will not work with generally contracted basis)
-----------------------------------------------------------------------
What kind of MCSCF without frozen core orbitals does the above message refer?
In the manual of MOLPRO 2000.1, it was written that the Alaska gradient program
allows the calculation of gradients with generally contracted basis
functions for closed shell SCF, open shell RHF and MCSCF.
So I am wondering commands should be used to optimize a molecule with the
MCSCF/ANO method. Thanks for your attention and I am looking forward to hear
your reply.
Wei-Chen Chen
***************************************
Wei-Chen Chen
Department of Chemistry
National Tsing Hua University
101, Section 2 Kuang Fu Road
300 Hsinchu
TAIWAN
E-Mail: cwc at Oxygen.chem.nthu.edu.tw
Tel: +886-3-5715131 ext:5622
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