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