Citation & License

Citation

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

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

Credits

Authors: Lee-Ping Wang, Chenchen Song

Contributors: Heejune Park (Nudged elastic band); Yudong Qiu (Psi4 engine, error handling); Daniel G. A. Smith (Testing framework, QCEngine JSON API); Tamas K. Stenczel (GitHub Actions, ASE engine); Sebastian Lee (Molpro engine); Chaya Stern (Travis, Conda); Qiming Sun (Custom engine); Alberto Gobbi (Batch energy/gradient, logging); Josh Horton (Convergence criteria, Gaussian engine); Akhil Shajan (QUICK engine)

Contact Email: leeping [at] ucdavis [dot] edu

Funding: UC Davis Department of Chemistry

NIH/NIAID Award R01 AI130684

Open Force Field Consortium (2019-2020)

License

                       BSD 3-clause (aka BSD 2.0) License

Copyright 2016-2023 Regents of the University of California and the Authors

Authors: Lee-Ping Wang, Chenchen Song

Contributors: Yudong Qiu, Daniel G. A. Smith, Sebastian Lee, Chaya Stern, Qiming Sun,
Alberto Gobbi, Josh Horton, Tamas K. Stenczel, Akhil Shajan

Redistribution and use in source and binary forms, with or without modification,
are permitted provided that the following conditions are met:

1. Redistributions of source code must retain the above copyright notice,
this list of conditions and the following disclaimer.

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this list of conditions and the following disclaimer in the documentation
and/or other materials provided with the distribution.

3. Neither the name of the copyright holder nor the names of its contributors
may be used to endorse or promote products derived from this software
without specific prior written permission.

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