[交流] 【求助】Gaussian 能算分子磁矩不？

Do spin unrestricted (or restricted open-shell) calculations (e.g.
UB3LYP/6-311+G*) to get spin moments for each orbital printed. Be careful
about spin-multiplicity though. Use pop=full or pop=regular in the route card
for population analysis as well. Spin moments will be printed below Gross
population analysis section. You can calculate total magnetic moment from that.
   Hope this helps.