1NWChem Version 5.0 Release Notes
2(Also available at
3http://www.emsl.pnl.gov/docs/nwchem/release-notes/release.notes.5.0.html)
4
5NOTE: These release notes are not a substitute for reading the User Manual!
6
7They are meant to give a thumbnail sketch of the new capabilities and bug
8fixes that are available in NWChem Version 5.0. When there is a conflict
9between the release notes and the User Manual, the User Manual takes
10precedence.
11
12Several new major capabilities are available in NWChem:
13  o Q-HOP in molecular dynamics allows protons to hop from one residue to another
14  o Exact exchange is available for plane wave calculations
15  o Completely and locally renormalized coupled cluster approaches are available in TCE
16  o NWChem bas been interfaced with VENUS (from Texas Tech University)
17  o Interface with ScaLAPACK is now available for DFT module
18  o Link up with vendors' optimized BLAS libraries on 64-bit platforms
19
20Listed below are the major and many minor changes for each module
21with significant changes. These descriptions are somewhat terse and more
22information is generally available in the User Manual.
23
24DFT:
25  o New XC functionals
26  o Interface to ScaLAPACK eigensolvers
27  o Improved performance in hessians
28  o Bugs fixed for the SCF part of the metaGGAs
29
30NWPW:
31  o PSPW: Pipelined FFT added to PSPW
32  o PSPW: inversion symmetry option added to PSPW
33  o PSPW: PBE0 exchange-correlation functional and Hartree-Fock (xc=pbe0, hf)
34  o PSPW: center of rotation constraint added to PSPW Car-Parrinello
35  o PSPW: prototype pressure calculation added to PSPW Car-Parrinello
36  o BAND: DPLOT capabilities in the Band structure code
37  o BAND: Analytic stresses added to BAND
38  o BAND: Hilbert decomposed FFT added to BAND
39  o PAW: faster generation of .jpp files for faster restarting
40  o PAW: GGA exchange-correlation is now computed in the augmented region
41  o PAW: numerical integration option added to the exchange-correlation augmented region
42
43QMMM:
44  o Improved treatment of classical Bq charges
45  o Effective (ESP) charge or frozen density representation for fixed QM region calculations
46  o New multi-region optimization algorithm
47  o Ground and excited state calculations with TCE
48
49TCE:
50  o Several variants of active-space CCSDt and EOMCCSDt methods that employ limited set of
51    triply excited cluster amplitudes defined by active orbitals.
52  o Ground-state non-iterative CC approaches that account for the effect of triply and/or
53    quadruply excited connected clusters: the perturbative approaches based on the similarity
54    transformed Hamiltonian: CCSD(2), CCSD(2)_T, CCSDT(2)_Q, the completely and locally
55    renormalized methods: CR-CCSD(T), LR-CCSD(T), LR-CCSD(TQ)-1.
56  o Excited-state non-iterative corrections due to triples to the EOMCCSD excitation energies:
57    the completely renormalized EOMCCSD(T) method (CR-EOMCCSD(T)).
58  o Improved DIIS solver.
59  o New form of offset tables used in addressing files with cluster amplitudes, intermediates,
60    and one- and two-electron integrals.
61  o More efficient storage of 2-electron integrals for CC calculations based on RHF or ROHF
62    references.
63  o Improved scalability and performance of the CCSD and CCSD(T) codes.
64
65MD:
66  o Bug fixes for thermodynamic integration.
67  o Bug fixes related to I/O.
68
69Properties:
70  o Spin-spin coupling can be used for DFT
71  o Spherical basis set fixes for NMR shielding
72
73A general FAQ is available at
74http://www.emsl.pnl.gov/docs/nwchem/support/faq/NWChem_FAQ.html
75