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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 ''CARTESIAN'' setting. Cartesian auxiliary functions can be used by defining the basis sets in a basis block using, e.g., Since Molpro 2022.2 all auxiliary basis sets (e.g. for density fitting or RI) use spherical functions by default, independent of the ''CARTESIAN'' setting. Cartesian auxiliary functions can be used by defining the basis sets in a basis block using, e.g.,