Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
| Line | |
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| 1 | % emacs should use -*- KeyVal -*- mode
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| 2 | % molecule specification
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|---|
| 3 | molecule<Molecule>: (
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|---|
| 4 | symmetry = C2V
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|---|
| 5 | unit = angstrom
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|---|
| 6 | { atoms geometry } = {
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|---|
| 7 | O [ 0.00000000 0.00000000 0.37000000 ]
|
|---|
| 8 | H [ 0.78000000 0.00000000 -0.18000000 ]
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| 9 | H [ -0.78000000 0.00000000 -0.18000000 ]
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| 10 | }
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| 11 | )
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| 12 | % basis set specification
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| 13 | basis<GaussianBasisSet>: (
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| 14 | name = "STO-3G"
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| 15 | molecule = $:molecule
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| 16 | )
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| 17 | mpqc: (
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| 18 | checkpoint = yes
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| 19 | filename = "h2o-rhf-STO3G"
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| 20 | checkpoint_freq = 3
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| 21 | savestate = no
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| 22 | % method for computing the molecule's energy
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| 23 | mole<CLHF>: (
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| 24 | molecule = $:molecule
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| 25 | basis = $:basis
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| 26 | memory = 16000000
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|---|
| 27 | )
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|---|
| 28 | )
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| 29 |
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|---|
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