MPQC  2.3.1
Related Pages
Here is a list of all related documentation pages:
 molrenderThe molrender program reads a molecule from an input file and can render it in a variety of ways
 mpqcThe Massively Parallel Quantum Chemistry program (MPQC) computes the properties of molecules from first principles
 Compiling MPQCMPQC is distributed with the SC Toolkit
 MPQC InputMPQC supports two input formats
 MPQC LicenseMPQC is open-source software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version
 Object-Oriented InputMPQC is an object-oriented program that directly allows the user to specify objects that MPQC then manipulates to obtain energies, properties, etc
 MPQC OverviewThe Massively Parallel Quantum Chemistry program (MPQC) computes the properties of molecules, ab initio, on a wide variety of computer architectures
 mpqcrunThe mpqcrun program simplifies running MPQC
 Running MPQCThis chapter explains how to run MPQC in a variety of environments
 Simple InputThe simple input format consists of keywords followed by a ":" followed by a value
 Validating MPQCAfter you compile MPQC, you should run the validation suite
 MPQC 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
 sclsThe scls program is used to list objects in checkpoint files
 scprThe scpr program is used to print out objects in checkpoint files
 CCA ComponentsCommon Component Architecture (CCA) component wrappers, conforming to interfaces developed for the CCA Chemistry Component Toolkit, have been created to encapsulate some MPQC functionality
 Running Psi 3 from MPQCPsi 3 is a suite of ab initio codes related to the original Psi package started in Prof
 The Matrix LibraryThe scientific computing matrix library (SCMAT) is designed around a set of matrix abstractions that permit very general matrix implementations
 The Symmetry LibraryThe symmetry library implements a few basic ideas in group theory
 The 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
 The Group LibraryThe group library provides three mechanisms for parallel execution and communication
 The KeyVal LibraryThe KeyVal class provides a means for users to associate keywords with values
 The Reference LibraryThe Reference Library provides a means to automatically free memory that is no longer needed
 The State LibraryThe state library provides means for objects to save and restore their state
 sc-configThe sc-config program is used to obtain information about MPQC's compile time environment
 sc-libtoolThe sc-libtool program is used to link and build MPQC executables and libraries
 sc-mkf77symThe sc-mkf77sym program is used to generate symbols for linking FORTRAN subroutines into MPQC
 Compiling
 Developing Code Using SCIn addition to the executables, the Scientific Computing toolkit libraries and include files can be installed on your machine
 DownloadThe Scientific Computing toolkit (SC) and the Massively Parallel Quantum Chemistry program (MPQC) are distributed together
 OverviewThe Scientific Computing toolkit (SC) provides C++ class libraries for scientific computation
 The Source Tree

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