Toward quantum-chemical method development for arbitrary basis functions.

  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},
  volume={149 8},
  • 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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