Differences
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basis_input [2022/04/01 16:44] werner [Cartesian and spherical harmonic basis functions] |
basis_input [2022/04/14 09:42] (current) werner [Cartesian and spherical harmonic basis functions] |
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| - the basis sets are larger and more linearly dependent; | - the basis sets are larger and more linearly dependent; | ||
| - density fitting routines are much slower with cartesian basis functions than with spherical harmonics; | - density fitting routines are much slower with cartesian basis functions than with spherical harmonics; | ||
| - | - some programs cannot use cartesian basis functions at all, e.g. the PNO programs. | + | - some programs cannot use cartesian basis functions at all, e.g. the PNO programs, or gradients with density fitting. |
| Since Molpro 2022.2 all auxiliary basis sets (e.g. for density fitting or RI) use spherical functions by default, independent of the '' | Since Molpro 2022.2 all auxiliary basis sets (e.g. for density fitting or RI) use spherical functions by default, independent of the '' | ||