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freebsd-ports/science/erd/pkg-descr
Yuri Victorovich 3d96790bcd New port: science/erd: AcesIII electron repulsion integrals
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D13080
2017-11-14 18:44:05 +00:00

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Efficient electronic integrals in quantum chemistry, and their generalized
derivatives for object oriented implementations of electronic structure
calculations.
Based on the paper:
* http://onlinelibrary.wiley.com/doi/10.1002/jcc.21018/abstract
WWW: https://github.com/psi4/erd