source: tests/regression/Parser/Mpqc/post/testMBPT2_R12.in@ e611dc

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Last change on this file since e611dc 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: 679 bytes
Line 
1mpqc: (
2 savestate = no
3 do_gradient = yes
4 mole<MBPT2_R12>: (
5 molecule = $:molecule
6 basis = $:basis
7 aux_basis = $:abasis
8 stdapprox = "A'"
9 nfzc = 1
10 memory = 16000000
11 integrals<IntegralCints>:()
12 reference<CLHF>: (
13 molecule = $:molecule
14 basis = $:basis
15 maxiter = 1000
16 memory = 16000000
17 integrals<IntegralCints>:()
18 )
19 )
20)
21molecule<Molecule>: (
22 unit = angstrom
23 { atoms geometry } = {
24 O [ -0.505735 0 0 ]
25 H [ 0.252867 0 0.504284 ]
26 H [ 0.252867 0 -0.504284 ]
27 }
28)
29basis<GaussianBasisSet>: (
30 name = "3-21G"
31 molecule = $:molecule
32)
33% auxiliary basis set specification
34 abasis<GaussianBasisSet>: (
35 name = "aug-cc-pVDZ"
36 molecule = $:molecule
37)
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