[molpro-user] ANO-RCC basis set in Molpro

Peterson, Kirk kipeters at wsu.edu
Tue Oct 28 16:50:50 GMT 2014

Dear Rudraditya,

except for the lighter elements, for the most part these basis sets are not included yet in the Molpro library.  Hence your best approach is to just get them from the EMSL BSE (https://bse.pnl.gov/bse/portal) and include this directly in your basis set block.

best regards,


On Oct 28, 2014, at 4:36 AM, rudraditya sarkar <rudra.smgr at gmail.com<mailto:rudra.smgr at gmail.com>> wrote:

Dear molpro user,

Can any one show me how to use ANO-RCC basis set for an atom as a molpro input, particularly I need an input file where ANO-RCC basis set is used.

Thanks in advance.

Rudraditya Sarkar(JRF Fellow)
C/O Prof.Susanta Mahapatra
School Of Chemistry,University Of Hyderabad
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