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.