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.
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Toward quantum-chemical method development for arbitrary basis functions
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28 August 2018
Research Article|
August 27 2018
Toward quantum-chemical method development for arbitrary basis functions
Michael F. Herbst
;
Michael F. Herbst
a)
1
Interdisciplinary Center for Scientific Computing, Heidelberg University
, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany
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Andreas Dreuw
;
Andreas Dreuw
b)
1
Interdisciplinary Center for Scientific Computing, Heidelberg University
, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany
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James Emil Avery
James Emil Avery
c)
2
Niels Bohr Institute, University of Copenhagen
, Blegdamsvej 17, 2100 København, Denmark
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a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
J. Chem. Phys. 149, 084106 (2018)
Article history
Received:
June 15 2018
Accepted:
August 02 2018
Citation
Michael F. Herbst, Andreas Dreuw, James Emil Avery; Toward quantum-chemical method development for arbitrary basis functions. J. Chem. Phys. 28 August 2018; 149 (8): 084106. https://doi.org/10.1063/1.5044765
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