Toward quantum-chemical method development for arbitrary basis functions.

@article{Herbst2018TowardQM,
  title={Toward quantum-chemical method development for arbitrary basis functions.},
  author={M. Herbst and A. Dreuw and J. Avery},
  journal={The Journal of chemical physics},
  year={2018},
  volume={149 8},
  pages={
          084106
        }
}
  • M. Herbst, A. Dreuw, J. Avery
  • Published 2018
  • Computer Science, Physics, Medicine
  • The Journal of chemical physics
  • We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a basis-function-independent self-consistent field scheme. Versatile interfaces, making use of open standards like python, mediate the integration of molsturm with existing third-party packages. In this way, both rapid extension of the present set of methods for electronic… CONTINUE READING
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    References

    SHOWING 1-10 OF 95 REFERENCES
    Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
    • 442
    • PDF
    Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.
    • 1,102
    • PDF
    The SIESTA method for ab initio order-N materials simulation
    • 6,933
    • PDF
    Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
    • S. F. Boys
    • Mathematics
    • Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences
    • 1950
    • 893
    Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.
    • 37
    • PDF
    Computing molecular correlation energies with guaranteed precision.
    • 29
    Real-space numerical grid methods in quantum chemistry.
    • 20
    • PDF
    A divide and conquer real space finite-element Hartree-Fock method.
    • 26