Toward quantum-chemical method development for arbitrary basis functions.

  title={Toward quantum-chemical method development for arbitrary basis functions.},
  author={Michael F. Herbst and Andreas Dreuw and James Emil Avery},
  journal={The Journal of chemical physics},
  volume={149 8},
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… 

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