Can molpro write out normalized orbital coefficients?
Creon Levit
creon at nas.nasa.gov
Sat Jun 28 20:32:27 BST 2003
Is there a way to get from molpro natural orbital coefficients with a
separate value for each primitive, with that primitive's
normalization factor and contraction coefficient multiplied in?
(i.e. rather than one number per contracted basis function, I want N
different numbers with the contraction coefficients and all the
factors of (pi/alpha)^(3/4) (for 1s) etc. multiplied in.
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