- sc_Int2eCints
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Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints.
- sc_Int2eV3
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Int2eV3 is a class wrapper for the two body part of the C language IntV3 library.
- sc_IntCoor
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The IntCoor abstract class describes an internal coordinate of a molecule.
- sc_IntCoorGen
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IntCoorGen generates a set of simple internal coordinates for a molecule.
- sc_Integral
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The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals.
- sc_IntegralCCA
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IntegralCCA provides an SC client for CCA IntegralEvaluator components.
- sc_IntegralCints
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IntegralCints computes integrals between Gaussian basis functions.
- sc_IntegralV3
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IntegralV3 computes integrals between Gaussian basis functions.
- sc_IntegrationWeight
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An abstract base class for computing grid weights.
- sc_intMessageGrp
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Uses integer message types to send and receive messages.
- sc_IntMolecularCoor
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The IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates.
- sc_IrreducibleRepresentation
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The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group.
- sc_ISphericalTransform
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This describes a solid harmonic to Cartesian transform.
- sc_KeyVal
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The KeyVal class is designed to simplify the process of allowing a user to specify keyword/value associations to a C++ program.
- sc_LebedevLaikovIntegrator
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An implementation of a Lebedev angular integrator.
- sc_LimitExceeded
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This is thrown when a limit is exceeded.
- sc_LineOpt
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The LineOpt abstract class is used to perform one dimensional optimizations.
- sc_LinIPSimpleCo
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The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule.
- sc_LinOPSimpleCo
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The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule.
- sc_list_files
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List files
- sc_LocalSCMatrixKit
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The LocalSCMatrixKit produces matrices that work in a single processor environment.
- sc_lock
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Lock a card for exclusive use
- sc_LSDACFunctional
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An abstract base class for local correlation functionals.
- sc_LYPCFunctional
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Implements the Lee, Yang, and Parr functional.
- sc_make_cache_dir
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Create the OpenSC cache directory
- sc_MaxIterExceeded
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This is thrown when an iterative algorithm attempts to use more iterations than allowed.
- sc_MBPT2
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The MBPT2 class implements several second-order perturbation theory methods.
- sc_MBPT2_R12
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The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods.
- sc_MemAllocFailed
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This is thrown when a memory allocation fails.
- sc_MemoryGrp
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The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine.
- sc_MemoryGrpBuf
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The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained with MemoryGrp.
- sc_MessageGrp
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The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine.
- sc_MOIndexSpace
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Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g.
- sc_MOIntsTransformFactory
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MOIntsTransformFactory is a factory that produces MOIntsTransform objects.
- sc_MolecularCoor
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The MolecularCoor abstract class describes the coordinate system used to describe a molecule.
- sc_MolecularEnergy
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The MolecularEnergy abstract class inherits from the Function class.
- sc_MolecularFormula
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The MolecularFormula class is used to calculate the molecular formula of a Molecule.
- sc_MolecularFrequencies
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The MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information.
- sc_Molecule
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The Molecule class contains information about molecules.
- sc_MOPairIter
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MOPairIter gives the ordering of orbital pairs.
- sc_MOPairIterFactory
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This class produces MOPairIter objects.
- sc_MP2R12Energy
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Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.
- sc_MPIMessageGrp
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The MPIMessageGrp class is an concrete implementation of MessageGrp that uses the MPI 1 library.
- sc_mPW91XFunctional
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Implements a modified 1991 Perdew-Wang exchange functional.
- sc_MsgMemoryGrp
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A MsgMemoryGrp that initializes its data using a messagegrp.
- sc_MsgStateBufRecv
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The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp.
- sc_MsgStateRecv
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The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp.
- sc_MsgStateSend
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The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp.
- sc_MTMPIMemoryGrp
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This MemoryGrp class requires a MT-safe MPI implementation.
- sc_NCAccResult
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This associates a result non-class datum with an accuracy.