NWChem Version 5.1 Notes
NOTE: These release notes are not a substitute for reading the User's Manual! They are meant to give a thumbnail sketch of the new capabilities and bug fixes that are available in NWChem version 5.1. When there is a conflict between the release notes and the User Manual, the User Manual takes precedence.
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Several new major capabilities are available in NWChem:
- New spin-orbit zeroth-order relativistic approximation (ZORA) for Gaussian and plane wave DFT
- Constrained DFT (CDFT)
- Fermi smearing to model metals in plane wave DFT
- Car-Parrinello QM/MM added to plane wave DFT
- Coupled-cluster linear response available using both restricted and unrestricted references
- Ground-state dynamic polarizabilities at the coupled-cluster singles, doubles, and triples levels of theory
- Second order approximate coupled-cluster model with singles and doubles (CC2) for excited states in TCE
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's Manual.
DFT:
- New XC functionals, see the full list.
- Spin-free and spin-orbit zeroth-order relativistic approximation (ZORA)
- Constrained DFT (CDFT)
NWPW:
- Fermi smearing added to BAND
- Two-component wavefunctions added to BAND
- HGH spin-orbit potentials added to BAND
- Hilbert decomposed parallel FFT added to BAND
- Car-Parrinello QM/MM added to PSPW
- Wannier orbital generation now works with non-cubic cells
- New parallel decomposition in which both the FFT grid and orbitals are distributed has been implemented in PSPW
Properties:
- Coupled-cluster linear response available using both restricted (RHF/ROHF) and unrestricted (UHF/KS) references
- Ground-state dynamic polarizabilities at the CCSD and CCSDT levels of theory using the linear response formalism
TCE:
- New variants of 4-index transformation
- CC2 - second order approximate coupled-cluster model with singles and doubles (for excited-state calculations)
- locally renormalized EOMCCSD approach
- Memory efficient version of CR-EOMCCSD(T) formalism
