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#1 2019-07-18 10:09:12
- 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)
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