source: tests/regression/Parser/Mpqc/post/testCLHF.in@ 1ca493a

Candidate_v1.7.0 stable
Last change on this file since 1ca493a 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: 388 bytes
RevLine 
[673c7f]1mpqc: (
[e3c4c5]2 checkpoint = no
[3fb9ab]3 restart = no
[673c7f]4 savestate = no
5 do_gradient = yes
[4cbca0]6 mole<CLHF>: (
[673c7f]7 molecule = $:molecule
[4cbca0]8 basis = $:basis
9 maxiter = 1000
10 memory = 16000000
[673c7f]11 )
12)
13molecule<Molecule>: (
14 unit = angstrom
15 { atoms geometry } = {
[4cbca0]16 O [ -0.505735 0 0 ]
17 H [ 0.252867 0 0.504284 ]
18 H [ 0.252867 0 -0.504284 ]
[673c7f]19 }
20)
21basis<GaussianBasisSet>: (
22 name = "3-21G"
23 molecule = $:molecule
24)
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