source: ThirdParty/mpqc_open/src/bin/mpqc/sample/scfckpt.in@ 6a5921

AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion StoppableMakroAction stable
Last change on this file since 6a5921 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: 659 bytes
Line 
1% emacs should use -*- KeyVal -*- mode
2% molecule specification
3molecule<Molecule>: (
4 symmetry = C2V
5 unit = angstrom
6 { atoms geometry } = {
7 O [ 0.00000000 0.00000000 0.37000000 ]
8 H [ 0.78000000 0.00000000 -0.18000000 ]
9 H [ -0.78000000 0.00000000 -0.18000000 ]
10 }
11)
12% basis set specification
13basis<GaussianBasisSet>: (
14 name = "STO-3G"
15 molecule = $:molecule
16)
17mpqc: (
18 checkpoint = yes
19 filename = "h2o-rhf-STO3G"
20 checkpoint_freq = 3
21 savestate = no
22 % method for computing the molecule's energy
23 mole<CLHF>: (
24 molecule = $:molecule
25 basis = $:basis
26 memory = 16000000
27 )
28)
29
Note: See TracBrowser for help on using the repository browser.