Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
| Line | |
|---|
| 1 | % Emacs should use -*- KeyVal -*- mode.
|
|---|
| 2 |
|
|---|
| 3 | mole: [
|
|---|
| 4 | <PsiCCSD>: (
|
|---|
| 5 | memory = 40000000
|
|---|
| 6 |
|
|---|
| 7 | % Psi Environment data
|
|---|
| 8 | psienv<PsiExEnv>: (
|
|---|
| 9 | cwd = ./
|
|---|
| 10 | fileprefix = psi.test
|
|---|
| 11 | nscratch = 1
|
|---|
| 12 | scratch = [ "/tmp/" ]
|
|---|
| 13 | )
|
|---|
| 14 |
|
|---|
| 15 | % MolecularEnergy input
|
|---|
| 16 | molecule<Molecule>: (
|
|---|
| 17 | symmetry = auto
|
|---|
| 18 | {atoms geometry} = {
|
|---|
| 19 | H [ -1.5 0.0 -0.3 ]
|
|---|
| 20 | H [ 1.5 0.0 -0.3 ]
|
|---|
| 21 | O [ 0.0 0.0 1.0 ]
|
|---|
| 22 | }
|
|---|
| 23 | )
|
|---|
| 24 |
|
|---|
| 25 | % Basis input
|
|---|
| 26 | basis<GaussianBasisSet>: (
|
|---|
| 27 | molecule = $..:molecule
|
|---|
| 28 | name = "cc-pVDZ"
|
|---|
| 29 | )
|
|---|
| 30 |
|
|---|
| 31 | reference<PsiCLHF>: (
|
|---|
| 32 | psienv = $..:psienv
|
|---|
| 33 | molecule = $..:molecule
|
|---|
| 34 | basis = $..:basis
|
|---|
| 35 | docc = [ 3 0 1 1 ] socc = [ 0 0 0 0 ]
|
|---|
| 36 | )
|
|---|
| 37 | )
|
|---|
| 38 | ]
|
|---|
| 39 |
|
|---|
| 40 | opt: [
|
|---|
| 41 | <QNewtonOpt>: (
|
|---|
| 42 | convergence = 1.0e-4
|
|---|
| 43 | function = $:mole:0
|
|---|
| 44 | update<BFGSUpdate>:()
|
|---|
| 45 | )
|
|---|
| 46 | ]
|
|---|
| 47 |
|
|---|
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