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

Last change on this file since fe02bf was 4cbca0, checked in by Frederik Heber <heber@…>, 14 years ago

Implemented full MpqcParser::load().

  • regression tests for four theories: CLHF, CLKS, MBPT2, MBPT2_R12.
  • extended regression test on set-mpqc-parameters by checking changed value against a written file.
  • Property mode set to 100644
File size: 357 bytes
RevLine 
[673c7f]1mpqc: (
2 savestate = no
3 do_gradient = yes
[4cbca0]4 mole<CLHF>: (
[673c7f]5 molecule = $:molecule
[4cbca0]6 basis = $:basis
7 maxiter = 1000
8 memory = 16000000
[673c7f]9 )
10)
11molecule<Molecule>: (
12 unit = angstrom
13 { atoms geometry } = {
[4cbca0]14 O [ -0.505735 0 0 ]
15 H [ 0.252867 0 0.504284 ]
16 H [ 0.252867 0 -0.504284 ]
[673c7f]17 }
18)
19basis<GaussianBasisSet>: (
20 name = "3-21G"
21 molecule = $:molecule
22)
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