Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
Candidate_v1.7.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
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
TremoloParser_MultipleTimesteps
stable
| Line | |
|---|
| 1 | % emacs should use -*- KeyVal -*- mode
|
|---|
| 2 | % molecule specification
|
|---|
| 3 | molecule<Molecule>: (
|
|---|
| 4 | symmetry = C2V
|
|---|
| 5 | unit = angstrom
|
|---|
| 6 | { atoms geometry } = {
|
|---|
| 7 | O [ 0.00000000 0.00000000 0.37000000 ]
|
|---|
| 8 | H [ 0.78000000 0.00000000 -0.18000000 ]
|
|---|
| 9 | H [ -0.78000000 0.00000000 -0.18000000 ]
|
|---|
| 10 | }
|
|---|
| 11 | )
|
|---|
| 12 | % basis set specification
|
|---|
| 13 | basis<GaussianBasisSet>: (
|
|---|
| 14 | name = "cc-pVDZ"
|
|---|
| 15 | molecule = $:molecule
|
|---|
| 16 | )
|
|---|
| 17 | % auxiliary basis set specification
|
|---|
| 18 | abasis<GaussianBasisSet>: (
|
|---|
| 19 | name = "aug-cc-pVDZ"
|
|---|
| 20 | molecule = $:molecule
|
|---|
| 21 | )
|
|---|
| 22 | mpqc: (
|
|---|
| 23 | checkpoint = yes
|
|---|
| 24 | filename = "h2o-mp2r12ap-vdz-avdz"
|
|---|
| 25 | savestate = no
|
|---|
| 26 | % method for computing the molecule's energy
|
|---|
| 27 | mole<MBPT2_R12>: (
|
|---|
| 28 | molecule = $:molecule
|
|---|
| 29 | basis = $:basis
|
|---|
| 30 | aux_basis = $:abasis
|
|---|
| 31 | stdapprox = "A'"
|
|---|
| 32 | nfzc = 1
|
|---|
| 33 | memory = 16000000
|
|---|
| 34 | integrals<IntegralCints>:()
|
|---|
| 35 | % reference wavefunction
|
|---|
| 36 | reference<CLHF>: (
|
|---|
| 37 | molecule = $:molecule
|
|---|
| 38 | basis = $:basis
|
|---|
| 39 | memory = 16000000
|
|---|
| 40 | integrals<IntegralCints>:()
|
|---|
| 41 | )
|
|---|
| 42 | )
|
|---|
| 43 | )
|
|---|
| 44 |
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
