Molcas Forum

Fancy

Member

From: Beijng.China

Registered: 2016-07-09

Posts: 15

the effect of distant group

Hi, every one，
       Recently in my work, some calculation results really disconfused me.  If the existent of a distant groups，whose any bonds is beyond the active space in the metal complex， can effect the energy gap about 10+Kcal/mol in CASSCF level? Thank you very much for your any kind reply! Thank you!!! :)

Last edited by Fancy (2019-07-18 10:15:33)