NWChem 6.2
From NWChem
(Difference between revisions)
(→New functionality) |
(→Other) |
||
| (21 intermediate revisions not shown) | |||
| Line 1: | Line 1: | ||
__NOTITLE__ | __NOTITLE__ | ||
| - | =What's new in | + | =What's new in NWChem 6.3 = |
| - | |||
===High accuracy=== | ===High accuracy=== | ||
| Line 11: | Line 10: | ||
=== Gaussian basis DFT & TDDFT === | === Gaussian basis DFT & TDDFT === | ||
| - | * | + | * Minnesota exchange-correlation functionals (M08, M11) |
| + | * Calculations with short-range HF | ||
| + | * HSE functional | ||
* Calculations with fractional numbers of electrons | * Calculations with fractional numbers of electrons | ||
* X-ray absorption spectroscopy (XAS) with TDDFT | * X-ray absorption spectroscopy (XAS) with TDDFT | ||
| + | * Core-hole calculations | ||
* Real-time TDDFT | * Real-time TDDFT | ||
* COSMO analytical gradients | * COSMO analytical gradients | ||
| + | * Generating transition densities from TDDFT | ||
===Plane-wave DFT and dynamics=== | ===Plane-wave DFT and dynamics=== | ||
| + | *DFT+U added to PSPW | ||
| + | *Mulliken and projected density of states added to BAND | ||
| + | *Space group symmetry can be used in geometry optimization | ||
| + | *Local density of states (LDOS) collective variable added to Metadynamics | ||
| + | *Electron-Transfer (ET) method added to PSPW | ||
| + | *Unit cell optimization improved for soft materials | ||
| + | *Lots of new exchange-correlation functionals added, including hybrid, range-corrected | ||
| + | *Buckingham, BMH and DBMH potentials added to AIMD/MM | ||
| + | *coming soon: PAW updates, electric field gradients, Meta GGAs, Dispersion-corrected GGAs | ||
===Properties=== | ===Properties=== | ||
| Line 23: | Line 35: | ||
* gshift, hyperfine, shielding for open-shell systems | * gshift, hyperfine, shielding for open-shell systems | ||
* Electric field gradients with relativistic corrections | * Electric field gradients with relativistic corrections | ||
| - | |||
| - | |||
| - | |||
| - | |||
===Other=== | ===Other=== | ||
* Latest set of basis sets in the [https://bse.pnl.gov/bse/portal Basis Set Exchange] have been added to the NWChem basis set library. | * Latest set of basis sets in the [https://bse.pnl.gov/bse/portal Basis Set Exchange] have been added to the NWChem basis set library. | ||
| + | * Nudged Elastic Band of Jonsson et al. | ||
| + | * Zero temperature string method of Vanden-Eijnden et al. | ||
| + | * Python scripts to run parallel in time simulations | ||
| + | * MPI must be installed to compile NWChem | ||
| + | * Python scripts to post-process UV/Vis and core spectra | ||
| + | * Code changes to make compatible with the following compilers: GCC (4.8.0), Intel (XE Composer 2013) | ||
| + | * Default ARMCI_NETWORK value changed from SOCKETS to MPI-TS (This might lead to performance slowdown in intra-node runs) | ||
| - | === | + | ===Gaussian Basis Sets and ECPs=== |
* A complete list of the Gaussian basis sets and ECPs available in NWChem is now available in the [[Release62:AvailableBasisSets | basis set section]]. | * A complete list of the Gaussian basis sets and ECPs available in NWChem is now available in the [[Release62:AvailableBasisSets | basis set section]]. | ||
==Bug fixes== | ==Bug fixes== | ||
| + | |||
| + | * Open-shell analytic hessian calculations with the PBE functional | ||
| + | * TDDFT: residual for Davidson diagonalization was not properly initialized | ||
Latest revision as of 10:02, 20 May 2013
Contents |
What's new in NWChem 6.3
High accuracy
- Multi-reference coupled cluster approaches
- GPU enabled version of CCSD(T)
Gaussian basis DFT & TDDFT
- Minnesota exchange-correlation functionals (M08, M11)
- Calculations with short-range HF
- HSE functional
- Calculations with fractional numbers of electrons
- X-ray absorption spectroscopy (XAS) with TDDFT
- Core-hole calculations
- Real-time TDDFT
- COSMO analytical gradients
- Generating transition densities from TDDFT
Plane-wave DFT and dynamics
- DFT+U added to PSPW
- Mulliken and projected density of states added to BAND
- Space group symmetry can be used in geometry optimization
- Local density of states (LDOS) collective variable added to Metadynamics
- Electron-Transfer (ET) method added to PSPW
- Unit cell optimization improved for soft materials
- Lots of new exchange-correlation functionals added, including hybrid, range-corrected
- Buckingham, BMH and DBMH potentials added to AIMD/MM
- coming soon: PAW updates, electric field gradients, Meta GGAs, Dispersion-corrected GGAs
Properties
- gshift, hyperfine, shielding for open-shell systems
- Electric field gradients with relativistic corrections
Other
- Latest set of basis sets in the Basis Set Exchange have been added to the NWChem basis set library.
- Nudged Elastic Band of Jonsson et al.
- Zero temperature string method of Vanden-Eijnden et al.
- Python scripts to run parallel in time simulations
- MPI must be installed to compile NWChem
- Python scripts to post-process UV/Vis and core spectra
- Code changes to make compatible with the following compilers: GCC (4.8.0), Intel (XE Composer 2013)
- Default ARMCI_NETWORK value changed from SOCKETS to MPI-TS (This might lead to performance slowdown in intra-node runs)
Gaussian Basis Sets and ECPs
- A complete list of the Gaussian basis sets and ECPs available in NWChem is now available in the basis set section.
Bug fixes
- Open-shell analytic hessian calculations with the PBE functional
- TDDFT: residual for Davidson diagonalization was not properly initialized