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Toward quantum-chemical method development for arbitrary basis functions
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DOI：10.1063/1.5044765.png)
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Abstract
En 中文
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 . Published by AIP Publishing.
Keywords:
MOLECULAR-ORBITAL METHODS
MOMENTUM-SPACE ORBITALS
HYPERSPHERICAL HARMONICS
BASIS-SETS
COULOMB STURMIANS
UNIFIED THEORY
REAL-SPACE
CONSTRUCTION
CONVERGENCE
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