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