NWChem Version 5.0 Release Notes

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# NWChem Version 5.0 Notes 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 precedence. ## Several new major capabilities are available in NWChem: Q-HOP in molecular dynamics allows protons to hop from one residue to another Exact exchange is available for plane wave calculations Completely and locally renormalized coupled cluster approaches are available in TCE NWChem has been interfaced with VENUS (from Texas Tech University) Interface with ScaLAPACK is now available for DFT module Link up with vendors' optimized BLAS libraries on 64-bit platforms Listed below are the other 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. ### DFT: New XC functionals Interface to ScaLAPACK eigensolvers Improved performance in hessians Bugs fixed for the SCF part of the metaGGAs ### MD: Bug fixes for thermodynamic integration. Bug fixes related to I/O. ### NWPW: PSPW: Pipelined FFT added to PSPW PSPW: inversion symmetry option added to PSPW PSPW: PBE0 exchange-correlation functional and Hartree-Fock (xc=pbe0, hf) PSPW: center of rotation constraint added to PSPW Car-Parrinello PSPW: prototype pressure calculation added to PSPW Car-Parrinello BAND: DPLOT capabilities in the Band structure code BAND: Analytic stresses added to BAND BAND: Hilbert decomposed FFT added to BAND PAW: faster generation of .jpp files for faster restarting PAW: GGA exchange-correlation is now computed in the augmented region PAW: numerical integration option added to the exchange-correlation augmented region ### Properties: Spin-spin coupling can be used for DFT Spherical basis set fixes for NMR shielding ### QMMM: Improved treatment of classical Bq charges Effective (ESP) charge or frozen density representation for fixed QM region calculations New multi-region optimization algorithm Ground and excited state calculations with TCE ### TCE: Several variants of active-space CCSDt and EOMCCSDt methods that employ limited set of triply excited cluster amplitudes defined by active orbitals. 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. Excited-state non-iterative corrections due to triples to the EOMCCSD excitation energies: the completely renormalized EOMCCSD(T) method (CR-EOMCCSD(T)). Improved DIIS solver. New form of offset tables used in addressing files with cluster amplitudes, intermediates, and one- and two-electron integrals. More efficient storage of 2-electron integrals for CC calculations based on RHF or ROHF references. Improved scalability and performance of the CCSD and CCSD(T) codes. MD: Bug fixes for thermodynamic integration. Bug fixes related to I/O. NWChem | Capabilities | Platforms | Download | User's Manual | Programmer's Manual | Release Notes | FAQ Known Bugs | Support | Tutorial | Contributors | Benchmarks | Search | Mol Sci. Soft. Group | Citation Contact: NWChem Support Updated: March 10, 2005