Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer

@article{HeadGordon1994AnalyticMF,
  title={Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer},
  author={M. Head-Gordon and T. Head-Gordon},
  journal={Chemical Physics Letters},
  year={1994},
  volume={220},
  pages={122-128}
}
Abstract An obstacle to obtaining vibrational frequencies of large molecules via second-order Moller—Plesset (MP2) theory has been the need to store transformed electron repulsion integral derivatives in the molecular orbital (MO) basis. A semi-direct algorithm for eliminating this fifth-order storage is described in which small batches of MO integral derivatives are made at a time, their contributions to the MP2 second derivatives are evaluated, and then they are discarded. No extra… Expand
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