[molpro-user] USING ANO basis in MOLPRO

Kirk Peterson kipeters at wsu.edu
Tue Apr 29 23:08:50 BST 2014

Dear Mahesh,

well, the easiest way is to just go the EMSL BSE website (https://bse.pnl.gov/bse/portal) and download these basis sets into Molpro format.



On Apr 28, 2014, at 11:07 PM, G Mahesh <gmahesh at students.iiserpune.ac.in> wrote:

> Dear MOLPRO users,
> Can any body explain how to use ano basis set in MOLPRO?
> For example ANO-S basis set contracted to C, N, O [3s2p1d]/H[2s1p]  (or) ANO-RCC basis set with a contraction [4s3p2d1f] for carbon and oxygen atoms and [3s2p1d] for hydrogen, How can I specify this type of basis sets in MOLPRO.
> Thanks
> Mahesh
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