MPQC  2.3.1
Related Pages
Here is a list of all related documentation pages:
omolrenderThe molrender program reads a molecule from an input file and can render it in a variety of ways
ompqcThe Massively Parallel Quantum Chemistry program (MPQC) computes the properties of molecules from first principles
oCompiling MPQCMPQC is distributed with the SC Toolkit
oMPQC InputMPQC supports two input formats
oMPQC License
oObject-Oriented InputMPQC is an object-oriented program that directly allows the user to specify objects that MPQC then manipulates to obtain energies, properties, etc
oMPQC OverviewThe Massively Parallel Quantum Chemistry program (MPQC) computes the properties of molecules, ab initio, on a wide variety of computer architectures
ompqcrunThe mpqcrun program simplifies running MPQC
oRunning MPQCThis chapter explains how to run MPQC in a variety of environments
oSimple InputThe simple input format consists of keywords followed by a ":" followed by a value
oValidating MPQCAfter you compile MPQC, you should run the validation suite
oMPQC WarrantyMPQC is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE
osclsThe scls program is used to list objects in checkpoint files
oscprThe scpr program is used to print out objects in checkpoint files
oCCA ComponentsCommon Component Architecture (CCA) component wrappers, conforming to interfaces developed for the CCA Chemistry Component Toolkit, have been created to encapsulate some MPQC functionality
oRunning Psi 3 from MPQCPsi 3 is a suite of ab initio codes related to the original Psi package started in Prof
oThe Matrix LibraryThe scientific computing matrix library (SCMAT) is designed around a set of matrix abstractions that permit very general matrix implementations
oThe Symmetry LibraryThe symmetry library implements a few basic ideas in group theory
oThe Described Class LibraryThe class library provides the DescribedClass base class which provides mechanisms that allows programmers to retrieve information about a DescribedClass descendant's name; parents; and default, StateIn, and KeyVal constructors
oThe Group LibraryThe group library provides three mechanisms for parallel execution and communication
oThe KeyVal LibraryThe KeyVal class provides a means for users to associate keywords with values
oThe Reference LibraryThe Reference Library provides a means to automatically free memory that is no longer needed
oThe State LibraryThe state library provides means for objects to save and restore their state
osc-configThe sc-config program is used to obtain information about MPQC's compile time environment
osc-libtoolThe sc-libtool program is used to link and build MPQC executables and libraries
osc-mkf77symThe sc-mkf77sym program is used to generate symbols for linking FORTRAN subroutines into MPQC
oCompiling
oDeveloping Code Using SCIn addition to the executables, the Scientific Computing toolkit libraries and include files can be installed on your machine
oDownloadThe Scientific Computing toolkit (SC) and the Massively Parallel Quantum Chemistry program (MPQC) are distributed together
oOverviewThe Scientific Computing toolkit (SC) provides C++ class libraries for scientific computation
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