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74 lines
3.5 KiB
Text
74 lines
3.5 KiB
Text
NWChem Version 5.0 Release Notes
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(Also available at
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http://www.emsl.pnl.gov/docs/nwchem/release-notes/release.notes.5.0.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 5.0. 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 Q-HOP in molecular dynamics allows protons to hop from one residue to another
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o Exact exchange is available for plane wave calculations
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o Completely and locally renormalized coupled cluster approaches are available in TCE
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o NWChem bas been interfaced with VENUS (from Texas Tech University)
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o Interface with ScaLAPACK is now available for DFT module
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o Link up with vendors' optimized BLAS libraries on 64-bit platforms
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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 New XC functionals
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o Interface to ScaLAPACK eigensolvers
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o Improved performance in hessians
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o Bugs fixed for the SCF part of the metaGGAs
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NWPW:
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o PSPW: Pipelined FFT added to PSPW
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o PSPW: inversion symmetry option added to PSPW
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o PSPW: PBE0 exchange-correlation functional and Hartree-Fock (xc=pbe0, hf)
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o PSPW: center of rotation constraint added to PSPW Car-Parrinello
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o PSPW: prototype pressure calculation added to PSPW Car-Parrinello
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o BAND: DPLOT capabilities in the Band structure code
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o BAND: Analytic stresses added to BAND
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o BAND: Hilbert decomposed FFT added to BAND
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o PAW: faster generation of .jpp files for faster restarting
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o PAW: GGA exchange-correlation is now computed in the augmented region
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o PAW: numerical integration option added to the exchange-correlation augmented region
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QMMM:
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o Improved treatment of classical Bq charges
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o Effective (ESP) charge or frozen density representation for fixed QM region calculations
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o New multi-region optimization algorithm
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o Ground and excited state calculations with TCE
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TCE:
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o Several variants of active-space CCSDt and EOMCCSDt methods that employ limited set of
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triply excited cluster amplitudes defined by active orbitals.
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o Ground-state non-iterative CC approaches that account for the effect of triply and/or
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quadruply excited connected clusters: the perturbative approaches based on the similarity
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transformed Hamiltonian: CCSD(2), CCSD(2)_T, CCSDT(2)_Q, the completely and locally
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renormalized methods: CR-CCSD(T), LR-CCSD(T), LR-CCSD(TQ)-1.
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o Excited-state non-iterative corrections due to triples to the EOMCCSD excitation energies:
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the completely renormalized EOMCCSD(T) method (CR-EOMCCSD(T)).
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o Improved DIIS solver.
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o New form of offset tables used in addressing files with cluster amplitudes, intermediates,
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and one- and two-electron integrals.
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o More efficient storage of 2-electron integrals for CC calculations based on RHF or ROHF
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references.
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o Improved scalability and performance of the CCSD and CCSD(T) codes.
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MD:
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o Bug fixes for thermodynamic integration.
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o Bug fixes related to I/O.
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Properties:
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o Spin-spin coupling can be used for DFT
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o Spherical basis set fixes for NMR shielding
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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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