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
| Rev | Line | |
|---|
| [0b990d] | 1 | % emacs should use -*- KeyVal -*- mode
|
|---|
| 2 | % molecule specification
|
|---|
| 3 | molecule<Molecule>: (
|
|---|
| 4 | symmetry = CS
|
|---|
| 5 | { atoms geometry } = {
|
|---|
| 6 | H [ 3.04 -0.69 -1.59 ]
|
|---|
| 7 | H [ 3.04 -0.69 1.59 ]
|
|---|
| 8 | N [ 2.09 -0.48 -0.00 ]
|
|---|
| 9 | C [ -0.58 -0.15 0.00 ]
|
|---|
| 10 | H [ -1.17 1.82 0.00 ]
|
|---|
| 11 | H [ -1.41 -1.04 -1.64 ]
|
|---|
| 12 | H [ -1.41 -1.04 1.64 ]
|
|---|
| 13 | }
|
|---|
| 14 | )
|
|---|
| 15 | % basis set specification
|
|---|
| 16 | basis<GaussianBasisSet>: (
|
|---|
| 17 | name = "3-21G*"
|
|---|
| 18 | molecule = $:molecule
|
|---|
| 19 | )
|
|---|
| 20 | mpqc: (
|
|---|
| 21 | checkpoint = no
|
|---|
| 22 | savestate = no
|
|---|
| 23 | % molecular coordinates for optimization
|
|---|
| 24 | coor<SymmMolecularCoor>: (
|
|---|
| 25 | molecule = $:molecule
|
|---|
| 26 | generator<IntCoorGen>: (
|
|---|
| 27 | molecule = $:molecule
|
|---|
| 28 | )
|
|---|
| 29 | have_fixed_values = yes
|
|---|
| 30 | fixed<SetIntCoor>: [
|
|---|
| 31 | <OutSimpleCo>: ( value = -0.1
|
|---|
| 32 | label = "N-inversion"
|
|---|
| 33 | atoms = [4 3 2 1] )
|
|---|
| 34 | ]
|
|---|
| 35 | )
|
|---|
| 36 | % method for computing the molecule's energy
|
|---|
| 37 | mole<CLHF>: (
|
|---|
| 38 | molecule = $:molecule
|
|---|
| 39 | basis = $:basis
|
|---|
| 40 | coor = $..:coor
|
|---|
| 41 | memory = 16000000
|
|---|
| 42 | )
|
|---|
| 43 | % optimizer object for the molecular geometry
|
|---|
| 44 | opt<QNewtonOpt>: (
|
|---|
| 45 | max_iterations = 20
|
|---|
| 46 | function = $..:mole
|
|---|
| 47 | update<BFGSUpdate>: ()
|
|---|
| 48 | convergence<MolEnergyConvergence>: (
|
|---|
| 49 | cartesian = yes
|
|---|
| 50 | energy = $..:..:mole
|
|---|
| 51 | )
|
|---|
| 52 | )
|
|---|
| 53 | )
|
|---|
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