Toward quantum-chemical method development for arbitrary basis functions

• Verfasst von: Herbst, Michael F. [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Verfasst von: Avery, James Emil [VerfasserIn]
• Titel: Toward quantum-chemical method development for arbitrary basis functions
• Verf.angabe: Michael F. Herbst, Andreas Dreuw, James Emil Avery
• E-Jahr: 2018
• Jahr: 27 August 2018
• Umfang: 15 S.
• Teil: volume:149
• Teil: year:2018
• Teil: number:8
• Teil: pages:084106
• Teil: extent:15
• Fussnoten: Published online 27 August 2018 ; Gesehen am 18.12.2019
• Titel Quelle: Enthalten in: The journal of chemical physics
• Ort Quelle: Melville, NY : American Institute of Physics, 1933
• Jahr Quelle: 2018
• Band/Heft Quelle: 149(2018,8) Artikel-Nummer 084106, 15 Seiten
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.5044765
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1685935745

Abstract

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 structure calculations as well as adding new basis function types can be readily achieved. This makes molsturm well-suitable for testing novel approaches for discretising the electronic wave function and allows comparing them to existing methods using the same software stack. This is illustrated by two examples, an implementation of coupled-cluster doubles as well as a gradient-free geometry optimisation, where in both cases, arbitrary basis functions could be used. molsturm is open-sourced and can be obtained from http://molsturm.org.