source: tests/regression/Parser/Mpqc/pre/testMBPT2.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: 480 bytes
RevLine 
[673c7f]1mpqc: (
[e3c4c5]2 checkpoint = no
[3fb9ab]3 restart = no
[673c7f]4 savestate = no
5 do_gradient = yes
6 mole<MBPT2>: (
7 basis = $:basis
8 molecule = $:molecule
[4cbca0]9 memory = 16000000
[673c7f]10 reference<CLHF>: (
[bb74ba]11 maxiter = 1000
[673c7f]12 basis = $:basis
13 molecule = $:molecule
[4cbca0]14 memory = 16000000
[673c7f]15 )
16 )
17)
18molecule<Molecule>: (
19 unit = angstrom
20 { atoms geometry } = {
[4cbca0]21 O [ -0.505735 0 0 ]
22 H [ 0.252867 0 0.504284 ]
23 H [ 0.252867 0 -0.504284 ]
[673c7f]24 }
25)
26basis<GaussianBasisSet>: (
27 name = "3-21G"
28 molecule = $:molecule
29)
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