NWChem Version 4.7 Release Notes

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# NWChem Version 4.7 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 4.7. When there is a conflict between the release notes and the User Manual, the User Manual takes precedence. The changes for version 4.7 are listed at the bottom of this file. ## Several new major capabilities are available in NWChem, including a new module. A completely new QM/MM module that interfaces between classical molecular mechanics and quantum mechanical modules is now available in NWChem. The user is referred to the User Manual for more information. ### Additional major additions to the capabilities include: Properties module expanded with additional NMR properties for both SCF and DFT: Hyperfine coupling (Fermi-Contact and Spin-Dipole expectation values) Indirect spin-spin coupling Shielding now also available for DFT wave functions Task property now requires the specification of the theory (scf or dft), making the calculation of properties a single task instead of two (task scf; task property) Ability to use driver for optimization and transition states search for quantum region Self-consistent evaluation of metaGGA energies have been implemented in the DFT module. Prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf) added to PSPW Again, for each of these capabilities, the user is referred to the User Manual for more information. 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. ### CCSD(T): Restart capability, allowing user to start triples without redoing CCSD, has been added ### COSMO: Limitations on number of surface charges has been removed Spherical basis sets can be used ### DFT: Self-consistent evaluation of metaGGA energies have been implemented in the DFT module. ### Geometry: Maximum number of QM atoms increased to 3000. ### Integrals: Memory management of integrals has been improved ### NBO: The NBO module has been removed from 4.7 However the NBO interface that produces files digestible by the standalone NBO is still there. ### NWPW: Pseudoptential library: most of the periodic table is now included in pspw_default, ??? for PAW CPI and TETER formated pseudopotential are now readable in PSPW and BAND Hilbert decomposed FFT added to PSPW and PAW Numerical stresses added to PSPW, BAND and PAW PSPW: sic exchange-correlation functionals (xc = lda-sic, lda-0.4sic, pbe96-sic, pbe96-0.4sic) PSPW: projected density of states (DOS) PSPW: Velocity and Temperature simulated annealing algorithms in PSPW Car-Parrinello PSPW: prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf) PSPW: prototye center of rotation contraint added to PSPW Car-Parrinello PSPW: prototye fractional occupation BAND: faster lmbfgs minimizer and band-by-band minimizer added BAND: Density of states(DOS) and DOS integration BAND: Band structure code for plotting band structures including virtual orbital PAW: faster conjugate-gradient and lmbfgs minimizers PAW: 1d paw basis generator added PAW: local pseudopotential added to .jpp files for faster restarting PAW: prototype radial grid parallization BUG FIX: Translation constraint fixed in PSPW and PAW Car-Parrinello BUG FIX: PBE96 semicore stress (analytitic) fixed in PSPW ### Properties: All properties can now be calculated with spherical basis sets All properties can be calculated with SCF and DFT wave functions Task property has changed to Task property (theory = scf or dft) New propeties were added (see new capabilities above) Improved linear response for NMR shielding, quick convergence ### QMMM: New interface between classical molecular mechanics and quantum mechanical modules Major improvements in handling link atoms Ability to use driver for optimization and transition states search for quantum region in QM/MM calculations. Ability to fix atoms in the quantum region using classical molecular mechanics module Computation of partial numerical hessian and frequencies for the quantum region ### TDDFT: BUG FIX: wrong use of symmetry in non abelian point groups. Now NWChem bails out when TDDFT is run on non abelain point groups. Reduced memory requirements 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