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Geometry optimization for quantum chemistry

Project description


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This is a geometry optimization code for molecular structures. The code works by calling external software for the energy and gradient through wrapper functions. Q-Chem, TeraChem, Psi4, and Molpro are supported quantum chemistry codes through the command line interface. The PySCF and QCArchive packages also provide interfaces to geomeTRIC for optimization. MM optimizations using OpenMM and Gromacs are also supported through the command line interface.

Authors: Lee-Ping Wang, Chenchen Song

Contributors: Yudong Qiu (Psi4 engine, error handling); Daniel G. A. Smith (Testing framework, QCEngine JSON API); Sebastian Lee (Molpro engine); Chaya Stern (Travis, Conda); Qiming Sun (Custom engine); Alberto Gobbi (Batch energy/gradient, logging); Josh Horton (convergence criteria)

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If this code has benefited your research, please support us by citing:

Wang, L.-P.; Song, C.C. (2016) “Geometry optimization made simple with translation and rotation coordinates”, J. Chem, Phys. 144, 214108.

## Quick Help

Package dependencies are: Python 2.7, 3.5+ NumPy, Scipy, NetworkX

To install the code from source, run “python install”. To install the latest release from pip, run “pip install geometric”. To install the latest release from conda-forge, run “conda install -c conda-forge geometric”.

To execute the geometry optimizer, run “geometric-optimize”. Use “-h” to see the list of command line options.

Generally, you will need a .xyz file for the coordinates and one of the supported quantum chemistry software packages installed on your system.

Supported QM packages are: TeraChem, Q-Chem, Molpro, and Psi4. Supported MM packages are: OpenMM, Gromacs.

Please refer to the example calculations for how to run the code. The commands to execute the code are contained in “”.

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