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| NWChem Version 4.7 Release Notes | ||
| (Also available at | ||
| http://www.emsl.pnl.gov/docs/nwchem/release-notes/release.notes.4.7.html) | ||
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| 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. | ||
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| The changes for version 4.7 are listed at the bottom of this file. | ||
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| 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. | ||
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| Additional major additions to the capabilities include: | ||
| o 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 | ||
| o 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) | ||
| o Ability to use driver for optimization and transition states search for quantum region | ||
| o Self-consistent evaluation of metaGGA energies have been implemented in the DFT module. | ||
| o Prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf) added to PSPW | ||
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| Again, for each of these capabilities, the user is referred to the User Manual | ||
| for more information. | ||
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| 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. | ||
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| CCSD(T): | ||
| o Restart capability, allowing user to start triples without redoing CCSD, has been added | ||
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| COSMO: | ||
| o Limitations on number of surface charges has been removed | ||
| o Spherical basis sets can be used | ||
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| DFT: | ||
| o Self-consistent evaluation of metaGGA energies have been | ||
| implemented in the DFT module. | ||
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| Geometry: | ||
| o Maximum number of QM atoms increased to 3000. | ||
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| Integrals: | ||
| o Memory management of integrals has been improved | ||
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| NBO: | ||
| o The NBO module has been removed from 4.7 | ||
| o However the NBO interface that produces files digestible by the standalone NBO is still there. | ||
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| NWPW: | ||
| o Pseudoptential library: most of the periodic table is now | ||
| included in pspw_default. The size of the PAW library files has been reduced. | ||
| o CPI and TETER formated pseudopotential are now readable in PSPW and BAND | ||
| o Hilbert decomposed FFT added to PSPW and PAW | ||
| o Numerical stresses added to PSPW, BAND and PAW | ||
| o PSPW: sic exchange-correlation functionals (xc = lda-sic, lda-0.4sic, pbe96-sic, pbe96-0.4sic) | ||
| o PSPW: projected density of states (DOS) | ||
| o PSPW: Velocity and Temperature simulated annealing algorithms in PSPW Car-Parrinello | ||
| o PSPW: prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf) | ||
| o PSPW: prototye center of rotation contraint added to PSPW Car-Parrinello | ||
| o PSPW: prototye fractional occupation | ||
| o BAND: faster lmbfgs minimizer and band-by-band minimizer added | ||
| o BAND: Density of states(DOS) and DOS integration | ||
| o BAND: Band structure code for plotting band structures including virtual orbital | ||
| o PAW: faster conjugate-gradient and lmbfgs minimizers | ||
| o PAW: 1d paw basis generator added | ||
| o PAW: local pseudopotential added to .jpp files for faster restarting | ||
| o PAW: prototype radial grid parallization | ||
| o BUG FIX: translation constraint fixed in PSPW and PAW Car-Parrinello | ||
| o BUG FIX: PBE96 semicore stress (analytitic) fixed in PSPW | ||
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| Properties: | ||
| o All properties can now be calculated with spherical basis sets | ||
| o All properties can be calculated with SCF and DFT wave functions | ||
| o Task property has changed to Task <theory> property (theory = scf or dft) | ||
| o New propeties were added (see new capabilities above) | ||
| o Improved linear response for NMR shielding, quick convergence | ||
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| QMMM: | ||
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| o New interface between classical molecular mechanics and quantum mechanical modules | ||
| o Major improvements in handling link atoms | ||
| o Ability to use driver for optimization and transition states search for quantum region | ||
| o Ability to fix atoms in the quantum region using classical molecular mechanics module | ||
| o Computation of partial numerical hessian and frequencies for the quantum region | ||
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| TDDFT: | ||
| o BUG FIX: wrong use of symmetry in non abelian point groups. Now | ||
| NWChem bails out when TDDFT is run on non abelain point groups. | ||
| o reduced memory requirements | ||
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| A general FAQ is available at | ||
| http://www.emsl.pnl.gov/docs/nwchem/support/faq/NWChem_FAQ.html | ||
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| A complete list of Known Bugs is available at | ||
| http://www.emsl.pnl.gov/docs/nwchem/support/known_bugs.4.7.html | ||
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