QMTP (rmgpy.qm)

The rmgpy.qm subpackage contains classes and functions for working with molecular geometries, and interfacing with quantum chemistry software.

Main

Class

Description

QMSettings

A class to store settings related to quantum mechanics calculations

QMCalculator

An object to store settings and previous calculations

Molecule

Class

Description

Geometry

A geometry, used for quantum calculations

QMMolecule

A base class for QM Molecule calculations

QM Data

Class/Function

Description

QMData

General class for data extracted from a QM calculation

QM Verifier

Class/Function

Description

QMVerifier

Verifies whether a QM job was succesfully completed

Symmetry

Class/Function

Description

PointGroup

A symmetry Point Group

PointGroupCalculator

Wrapper type to determine molecular symmetry point groups based on 3D coordinates

SymmetryJob

Determine the point group using the SYMMETRY program

Gaussian

Class/Function

Description

Gaussian

A base class for all QM calculations that use Gaussian

GaussianMol

A base Class for calculations of molecules using Gaussian.

GaussianMolPM3

A base Class for calculations of molecules using Gaussian at PM3.

GaussianMolPM6

A base Class for calculations of molecules using Gaussian at PM6.

Mopac

Class/Function

Description

Mopac

A base class for all QM calculations that use Mopac

MopacMol

A base Class for calculations of molecules using Mopac.

MopacMolPM3

A base Class for calculations of molecules using Mopac at PM3.

MopacMolPM6

A base Class for calculations of molecules using Mopac at PM6.

MopacMolPM7

A base Class for calculations of molecules using Mopac at PM7.