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CCSDTQ, multiplicity

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4 years 4 months ago - 4 years 4 months ago #711 by marcingronowski
CCSDTQ, multiplicity was created by marcingronowski
Dear mrcc users and developers,

I perform computations at CCSDTQ level by MRCC as standalone program. I see some inconsistency in CCSDTQ output:
 Number of alpha electrons:  7
 Number of beta  electrons:  5
 Spin multiplicity: 2
 z-component of spin:  1.0
 Spatial symmetry: 1
The printed value of multiplicity (2=dublet) is not in line (in my opinion) with 7 alpha nad 5 beta electrons.

Best wishes
Marcin

p.s. I use the last version (mrcc.2019-02-09.binary) of MRCC on Scientific Linux.
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Last edit: 4 years 4 months ago by marcingronowski.

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