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.