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Implementation of analytical energy gradients at third- and fourth-order Møller-Plesset perturbation theory

✍ Scribed by Jürgen Gauss; Dieter Cremer

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
699 KB
Volume
138
Category
Article
ISSN
0009-2614

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Formulae for the analytical differentiation of the energy contribution due to triple (T) excitations within fourth-order Msller-Plesset (MP4) perturbation theory are derived. Combining these formulae with previously derived formulae for the evaluation of analytical first derivatives of the energy co

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## Abstract We present a new algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory (RI‐MP2) and thoroughly assess its computational performance and chemical accuracy. This algorithm addresses the potential I/O bottlenecks associat

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