(no subject)

Kirk Peterson ng570 at talisker.emsl.pnl.gov
Tue Apr 17 22:07:24 BST 2001

Dear Mahalakshmi,

the default is to use 5 component d's, 7 component f's, etc. (pure
spherical harmonic polarization functions). To obtain cartesian sets,
include the keyword "cartesian" in your input file (molpro v2000.1).

best regards,


>  Dear Molpro users,
>  when we use AVDZ or DZ basis set, during the calculation does molpro use
>  5 orbitals of d or 6 orbitals of d ? I could not find this answer in the
> manual.
>  Thank you very much in advance.
>  Thanking You
>  Mahalakshmi


Kirk A. Peterson
Associate Professor              Affiliate Senior Research Scientist
Department of Chemistry     &    Theory, Modeling, and Simulation
2710 University Dr.              Environmental Molecular Sciences Laboratory
Washington State University      Pacific Northwest National Laboratory
Richland, WA 99352               P.O. Box 999, Mail Stop K8-91

Office: (509) 376-2023, (509) 372-7282
Fax:    (509) 376-0420
kirk.peterson at pnl.gov

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