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CCSDTQ, multiplicity

  • marcingronowski
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5 years 2 months ago - 5 years 2 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

p.s. I use the last version (mrcc.2019-02-09.binary) of MRCC on Scientific Linux.
Last edit: 5 years 2 months ago by marcingronowski.

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