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MQCPack/mqcPack: MQCPack version 22.6.1

Authors: Hrant P. Hratchian; Lee Thompson; DaveMullally; A-Mahler; Samantha Bidwell; Spancer123;

MQCPack/mqcPack: MQCPack version 22.6.1

Abstract

Code infrastructure changes Continuous integration now uses GitHub actions Interface to gauopen API updated Improved versioning subroutines Electronic structure objects enhancements Extended two electron integrals, including enhanced use of spin symmetry, general molecular spin orbitals, and different bra and ket orbitals Routines for building truncated configuration interaction determinant expansions <S^2> matrix elements and One-particle density matrix for post-SCF method Linear algebra objects Enhancement to 'algebra2' types that are general and so do not require rank to be specified Additional features in 'algebra' types

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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