source: tests/regression/Atoms/Remove/post/test.in@ efc80e

ForceAnnealing_oldresults IndependentFragmentGrids_IntegrationTest
Last change on this file since efc80e 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: 426 bytes
RevLine 
[3610bb]1% Created by MoleCuilder
2mpqc: (
[e3c4c5]3 checkpoint = no
[3fb9ab]4 restart = no
[3610bb]5 savestate = no
6 do_gradient = yes
7 mole<MBPT2>: (
8 basis = $:basis
9 molecule = $:molecule
[61d69a4]10 memory = 16000000
[3610bb]11 reference<CLHF>: (
[bb74ba]12 maxiter = 1000
[3610bb]13 basis = $:basis
14 molecule = $:molecule
[61d69a4]15 memory = 16000000
[3610bb]16 )
17 )
18)
19molecule<Molecule>: (
20 unit = angstrom
21 { atoms geometry } = {
22 }
23)
24basis<GaussianBasisSet>: (
25 name = "3-21G"
26 molecule = $:molecule
27)
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