Multiwfn forum

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,770

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Two important updates on the function of exporting .47 file

Multiwfn updated today has two important changes about exporting NBO .47 file:

IMPROVEMENT: f-type spherical-harmonic basis functions have been supported in exporting NBO .47 file.

BUG FIXED: The contraction coefficients of spherical-harmonic D shells in the .47 file exported by Multiwfn are all zero.