Spherical multipole moments: *C6

 

.C6SPH  , .C8SPH  , .C10SPH   Specification of one of .C6SPH  , .C8SPH  , .C10SPH   calculates and writes to an interface file (LURSP7) the spherical multipole moments in the specified/default grid points needed for C6, C8, and C10 coefficients, respectively (L=1, L=1,2, or L=1,2,3; all for .

.C6ATM  , .C8ATM  , .C10ATM   .C6ATM  , .C8ATM  , .C10ATM   do the same as .C6SPH   etc. for atoms. Only is calculated and written to file (all vaules give same multipole moment for atoms).

.C6LMO  , .C8LMO  , .C10LMO   .C6LMO  , .C8LMO  , .C10LMO   is .C6SPH   etc. for linear molecules . Only multipole moments  with zero or positive is calculated and written to file.