source: src/bin/mpqc/validate/input/uksch2.in@ 09bc09

Last change on this file since 09bc09 was 5d30c1, checked in by Frederik Heber <heber@…>, 13 years ago

Initial commit based on 3.0.0alpha (here claimed as 2.4).

  • simply added all files.
  • Property mode set to 100644
File size: 183 bytes
Line 
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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