source: ThirdParty/mpqc_open/src/bin/mpqc/validate/h2omp2.qci@ fd0b4a

ForceAnnealing_with_BondGraph_continued_betteresults
Last change on this file since fd0b4a 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: 271 bytes
RevLine 
[0b990d]1
2test_basis: 6-31G*
3test_method: mp2
4test_symmetry: c2v
5test_calc: energy opt
6test_fzc: 0 1
7test_fzv: 0 1
8
9restart: no
10checkpoint: no
11
12label: water mp2 test series
13
14molecule:
15 O 0.000000000 0 0.369372944
16 H 0.783975899 0 -0.184686472
17 H -0.783975899 0 -0.184686472
Note: See TracBrowser for help on using the repository browser.