modified on 20 May 2013 at 10:02 ••• 46,750 views

NWChem 6.2

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(Created page with "__NOTITLE__ =What's new in the NWChem Development version= ==New functionality== ===High accuracy=== === Gaussian basis DFT & TDDFT === ===Plane-wave DFT and dynamics=== ===...")
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__NOTITLE__
__NOTITLE__
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=What's new in the NWChem Development version=
+
=What's new in NWChem 6.3 =
-
==New functionality==
 
===High accuracy===
===High accuracy===
 +
 +
* Multi-reference coupled cluster approaches
 +
* GPU enabled version of CCSD(T)
=== 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
 +
* 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===
===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===
-
===Molecular Dynamics===
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* gshift, hyperfine, shielding for open-shell systems
-
 
+
* Electric field gradients with relativistic corrections
-
===Input===
+
===Other===
===Other===
-
===Documentation===
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* 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]].
==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