Using the Massively Parallel Quantum Chemistry Program Version 2.0
MPQC Developers
Capabilities
Object-Oriented Input Format
Object-Oriented Input Format Keyword Assignment
Object-Oriented Input Format Keyword Grouping
Object-Oriented Input Format Arrays and Tables
Object-Oriented Input Format Objects
Sample Object-Oriented Input Hartree-Fock Energy
Comments
"mpqc" Section
"mole" Keyword
"molecule" Keyword
Point Group Specification
Units
Molecular Geometry
Basis Set Specification
Sample Object-Oriented Input: Optimization
Checkpointing an Optimization
Using Internal Coordinates
Optimizing the Geometry
Sample Object-Oriented Input: Frequencies
Computing a Hessian
Computing Frequencies
Simple Input Format
Sample Simple Input B3LYP Optimization
Performing an Optimization
Specifying the Method
Specifying the Basis Set
Specifying the Molecule
Running MPQC The MPQC Executable
Running MPQC Environmental Variables
Running MPQC Utility Programs
For More Information
Author: Curtis Janssen
E-mail: cljanss@ca.sandia.gov
Homepage: http://www.mpqc.org/