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Software . 2017
Data sources: Datacite
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Software . 2017
Data sources: ZENODO
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ZENODO
Software . 2018
Data sources: Datacite
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Software . 2018
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2017
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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Software . 2017
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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Software . 2017
Data sources: Datacite
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Software . 2017
Data sources: ZENODO
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Software . 2017
Data sources: Datacite
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Software . 2017
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2018
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2018
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2017
Data sources: Datacite
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ZENODO
Software . 2017
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2018
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2018
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2017
Data sources: Datacite
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ZENODO
Software . 2017
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2017
Data sources: Datacite
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ZENODO
Software . 2017
Data sources: ZENODO
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ZENODO
Software . 2017
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2017
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2017
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2017
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2018
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2018
Data sources: ZENODO
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ZENODO
Software . 2016
Data sources: Datacite
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ZENODO
Software . 2016
Data sources: ZENODO
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ZENODO
Software . 2017
Data sources: Datacite
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ZENODO
Software . 2017
Data sources: ZENODO
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ZENODO
Software . 2018
Data sources: Datacite
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Software . 2018
Data sources: ZENODO
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ZENODO
Software . 2018
Data sources: Datacite
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Software . 2018
Data sources: ZENODO
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ZENODO
Software . 2017
Data sources: Datacite
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Software . 2017
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Software . 2017
Data sources: Datacite
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Software . 2017
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Software . 2018
Data sources: Datacite
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Software . 2018
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Software . 2018
Data sources: Datacite
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Software . 2018
Data sources: ZENODO
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Software . 2018
Data sources: Datacite
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Software . 2018
Data sources: ZENODO
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sunqm/pyscf: PySCF v1.3 release

Authors: Qiming Sun; Timothy Berkelbach; Peter Koval; jdmcclain47; Alexander Sokolov; Sheng Guo; gkc1000; +23 Authors

sunqm/pyscf: PySCF v1.3 release

Abstract

New features: Spin-free X2C Hamiltonian for PBC calculation Overlap of two CI wavefunctions over different orbital bases EOM-CCSD for user guess, Koopmans' excitations, etc Approximate EOM-CCSD (MBPT2 ground state and partitioned EOM Hbar) AVAS method for constructing CASSCF active space Molpro XML file reader and interface to read Molpro orbitals Supports for 1D, 2D PBC systems Quantum chemistry ECP for crystalline system AO-driven CCSD UCCSD CI coefficients transformation for one-particle basis rotation CIAH second order SCF solver for PBC KRHF and KUHF methods CISD and CISD 1, 2-particle density matrices Selected-CI and Selected-CI 1, 2-particle density matrices Smearing for PBC mean-field calculation Density fitting (with Gaussian as auxiliary basis) for crystalline systems Improvements: Performance of CCSD(T) The default kpts mesh (to always include gamma point) Treatment of auxiliary basis linear dependence in PBC DF/MDF module Atomic grids in PBC DFT calculation Cutoff radius in real space lattice summation for better accuracy EOM-EE-RCCSD and EOM-EE-UCCSD performance Memory usage of the non-symmetric Davidson solver in EOM-CCSD Integral transformation for PBC 2-electron integrals CASSCF state-average interface to handle sub-solvers of different spins Numerical stability for Davidson diagonalization solver Numerical stability of FCI contraction function under multi-threading environment Performance of FCI 2-electron contraction function with point group symmetry

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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).
BIP!Citations provided by BIP!
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.
BIP!Impulse provided by BIP!
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