MPQC 2.3.1

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- Related Pages
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Related Pages
Here is a list of all related documentation pages:

molrender | The molrender program reads a molecule from an input file and can render it in a variety of ways
mpqc | The Massively Parallel Quantum Chemistry program (MPQC) computes the properties of molecules from first principles
Compiling MPQC | MPQC is distributed with the SC Toolkit
MPQC Input | MPQC supports two input formats
MPQC License |
Object-Oriented Input | MPQC is an object-oriented program that directly allows the user to specify objects that MPQC then manipulates to obtain energies, properties, etc
MPQC Overview | The Massively Parallel Quantum Chemistry program (MPQC) computes the properties of molecules, ab initio, on a wide variety of computer architectures
mpqcrun | The mpqcrun program simplifies running MPQC
Running MPQC | This chapter explains how to run MPQC in a variety of environments
Simple Input | The simple input format consists of keywords followed by a ":" followed by a value
Validating MPQC | After you compile MPQC, you should run the validation suite
MPQC Warranty | MPQC 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
scls | The scls program is used to list objects in checkpoint files
scpr | The scpr program is used to print out objects in checkpoint files
CCA Components | Common 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 MPQC | Psi 3 is a suite of ab initio codes related to the original Psi package started in Prof
The Matrix Library | The scientific computing matrix library (SCMAT) is designed around a set of matrix abstractions that permit very general matrix implementations
The Symmetry Library | The symmetry library implements a few basic ideas in group theory
The Described Class Library | The 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 Library | The group library provides three mechanisms for parallel execution and communication
The KeyVal Library | The KeyVal class provides a means for users to associate keywords with values
The Reference Library | The Reference Library provides a means to automatically free memory that is no longer needed
The State Library | The state library provides means for objects to save and restore their state
sc-config | The sc-config program is used to obtain information about MPQC's compile time environment
sc-libtool | The sc-libtool program is used to link and build MPQC executables and libraries
sc-mkf77sym | The sc-mkf77sym program is used to generate symbols for linking FORTRAN subroutines into MPQC
Compiling |
Developing Code Using SC | In addition to the executables, the Scientific Computing toolkit libraries and include files can be installed on your machine
Download | The Scientific Computing toolkit (SC) and the Massively Parallel Quantum Chemistry program (MPQC) are distributed together
Overview | The Scientific Computing toolkit (SC) provides C++ class libraries for scientific computation
The Source Tree |