source: tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in@ a6c11a

AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 ChemicalSpaceEvaluator stable
Last change on this file since a6c11a was 3fb9ab, checked in by Frederik Heber <heber@…>, 9 years ago

FIX: Preventing MPQC from using old temp files for restart.

  • TESTFIX: needed to add "checkstate=no" to file contents contained in unit test.
  • TESTFIX: needed to adapt all check .in files of MPQC and other regression tests.
  • Property mode set to 100644
File size: 431 bytes
RevLine 
[673c7f]1mpqc: (
[e3c4c5]2 checkpoint = no
[3fb9ab]3 restart = no
[673c7f]4 savestate = no
5 do_gradient = yes
[4cbca0]6 mole<CLKS>: (
7 functional<StdDenFunctional>:(name=B3LYP)
[673c7f]8 molecule = $:molecule
[4cbca0]9 basis = $:basis
10 maxiter = 499
11 memory = 16000000
[673c7f]12 )
13)
14molecule<Molecule>: (
15 unit = angstrom
16 { atoms geometry } = {
[4cbca0]17 O [ -0.505735 0 0 ]
18 H [ 0.252867 0 0.504284 ]
19 H [ 0.252867 0 -0.504284 ]
[673c7f]20 }
21)
22basis<GaussianBasisSet>: (
[4cbca0]23 name = "4-31G"
[673c7f]24 molecule = $:molecule
25)
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