source: ThirdParty/mpqc_open/src/bin/mpqc/validate/input/ksh2o.in@ a844d8

Candidate_v1.6.1
Last change on this file since a844d8 was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 175 bytes
RevLine 
[0b990d]1
2molecule:
3 O 0.172 0.000 0.000
4 H 0.745 0.000 0.754
5 H 0.745 0.000 -0.754
6
7optimize: yes
8checkpoint: no
9
10method: KS (xc = XALPHA)
11
12basis: 6-31G*
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