source: ThirdParty/mpqc_open/src/bin/mpqc/validate/h2o.qci@ 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: 258 bytes
Line 
1
2test_basis: STO-3G 6-311G**
3test_method: scf mp2
4test_symmetry: c2v c2 c1
5test_calc: energy opt
6
7restart: no
8checkpoint: no
9
10label: water test series
11
12molecule:
13 O 0.000000000 0 0.369372944
14 H 0.783975899 0 -0.184686472
15 H -0.783975899 0 -0.184686472
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