Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
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
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| 1 |
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| 2 | /** \page mpqcover MPQC Overview
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| 3 |
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| 4 | The Massively Parallel Quantum Chemistry program (MPQC) computes
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| 5 | the properties of molecules, <i>ab initio</i>, on a wide variety
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| 6 | of computer architectures.
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| 7 |
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| 8 | MPQC can compute closed shell and general restricted open-shell
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| 9 | Hartree-Fock energies and gradients, second order open-shell
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| 10 | perturbation theory (OPT2[2]) and Z-averaged perturbation theory
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| 11 | (ZAPT2) energies, and second order closed shell Moeller-Plesset
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| 12 | perturbation theory energies and gradients. It also includes
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| 13 | methods for optimizing molecules in either Cartesian or internal
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| 14 | coordinates.
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| 15 |
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| 16 | MPQC is designed using object-oriented programming techniques and
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| 17 | implemented in the C++ programming language.
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| 18 |
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| 19 | */
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