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

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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