source: tests/regression/Parser/Mpqc/post/test.in@ fe02bf

Last change on this file since fe02bf was e9dc19, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: MpqcParser now does not center the written set of atoms anymore.

  • This allows placing the molecule within the grid of the simulation domain.
  • TESTFIX: adapted ParserMpqcUnitTest due to changed coordinates.
  • TESTFIX: regression tests Parser/Mpqc and Atoms/Add due to changed coordinates.
  • Property mode set to 100644
File size: 412 bytes
RevLine 
[673c7f]1% Created by MoleCuilder
2mpqc: (
3 savestate = no
4 do_gradient = yes
5 mole<MBPT2>: (
6 basis = $:basis
7 molecule = $:molecule
[61d69a4]8 memory = 16000000
[673c7f]9 reference<CLHF>: (
[bb74ba]10 maxiter = 1000
[673c7f]11 basis = $:basis
12 molecule = $:molecule
[61d69a4]13 memory = 16000000
[673c7f]14 )
15 )
16)
17molecule<Molecule>: (
18 unit = angstrom
19 { atoms geometry } = {
[e9dc19]20 H [ 10 10 10 ]
[673c7f]21 }
22)
23basis<GaussianBasisSet>: (
24 name = "3-21G"
25 molecule = $:molecule
26)
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