source: ThirdParty/mpqc_open/src/bin/mpqc/validate/input/uksch2.in@ 1ca493a

Candidate_v1.7.0 stable
Last change on this file since 1ca493a was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 183 bytes
RevLine 
[0b990d]1
2multiplicity: 3
3molecule:
4 C 0.000 0.000 -0.100
5 H 0.000 0.857 0.596
6 H 0.000 -0.857 0.596
7
8optimize: yes
9checkpoint: no
10
11method: UKS (xc = XALPHA)
12
13basis: 6-31G*
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