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59 lines
2.4 KiB
Groff
59 lines
2.4 KiB
Groff
NWChem Version 5.1 Release Notes
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(Also available at
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http://www.emsl.pnl.gov/docs/nwchem/release-notes/release.notes.5.1.html)
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NOTE: These release notes are not a substitute for reading the User Manual!
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They are meant to give a thumbnail sketch of the new capabilities and bug
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fixes that are available in NWChem Version 5.1. When there is a conflict
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between the release notes and the User Manual, the User Manual takes
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precedence.
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Several new major capabilities are available in NWChem:
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o New spin-orbit zeroth-order relativistic approximation (ZORA) for Gaussian
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and plane wave DFT
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o Constrained DFT (CDFT)
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o Fermi smearing to model metals in plane wave DFT
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o Car-Parrinello QM/MM added to plane wave DFT
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o
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o Coupled-cluster linear response available using both restricted and
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unrestricted references
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o Ground-state dynamic polarizabilities at the coupled-cluster singles,
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doubles, and triples levels of theory
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o Second order approximate coupled-cluster model with singles and
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doubles (CC2) for excited states in TCE
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o
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Listed below are the major and many minor changes for each module
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with significant changes. These descriptions are somewhat terse and more
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information is generally available in the User Manual.
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DFT:
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o Spin-free and spin-orbit zeroth-order relativistic approximation (ZORA)
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o Constrained DFT (CDFT)
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NWPW:
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o Fermi smearing added to BAND
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o Two-component wavefunctions added to BAND
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o HGH spin-orbit potentials added to BAND
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o Hilbert decomposed parallel FFT added to BAND
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o Car-Parrinello QM/MM added to PSPW
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o Wannier orbital generation now works with non-cubic cells
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o New parallel decomposition in which both the FFT grid and orbitals are
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distributed has been implemented in PSPW
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TCE:
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o New variants of 4-index transformation
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o CC2 - second order approximate coupled-cluster model with singles and
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doubles(for excited-state calculations)
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o locally renormalized EOMCCSD approach
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o Memory efficient version of CR-EOMCCSD(T) formalism
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Properties:
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o Coupled-cluster linear response available using both restricted
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(RHF/ROHF) and unrestricted (UHF/KS) references
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o Ground-state dynamic polarizabilities at the CCSD and CCSDT levels of
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theory using the linear response formalism
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A general FAQ is available at
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http://www.emsl.pnl.gov/docs/nwchem/support/faq/NWChem_FAQ.html
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