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NWChem

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NWChem

Status

リリースノート：

https://raw.githubusercontent.com/nwchemgit/nwchem/release-6-8/release.notes.6.8

NWChem Version 6.8 Release Notes

NWChem is now available on Github at: https://github.com/nwchemgit/nwchem

: https://github.com/nwchemgit/nwchem/wiki

NWChem 6.8 is released as open-source under the ECL 2.0 license.

NWChem 6.8 will be released with the latest Global Arrays Toolkit (v5.6.3).

NEW FUNCTIONALITY

High accuracy

* Optimized four-index integral transfromation based on the loop-fusion algorithms
* Universal state selective formulations of state-selective multi-reference coupled cluster
formalisms: Brillouin-Wigner and Mukherjee MRCCSD approaches (diagonal USS(2) and perturbative USS(pt) methods)

Gaussian basis DFT & TDDFT (linear-response and real-time)

* New HLE16 density functional
* van Wullen model potential approach for ZORA (and SO-ZORA) and relativistic properties
* Restarts for properties (hessian, magnetic properties) and TDDFT
* Higher-order multipoles for TDDFT oscillator strengths
* CD fitting enabled in the spin-orbit DFT code
* Solvation capabilities enabled in spin-orbit DFT code
* Real-time TDDFT excited-state density absorption
* Molecular response properties and TDDFT spectra along the ground state trajectory with Gaussian basis AIMD
* Valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT

Plane-wave DFT and dynamics

* Changed default compilation to use USE_MPIF=y and USE_MPIF4=y. To return to old defauls use set USE_MPIF=n and
USE_MPIF4=n.
* Upgraded all of the PSPW to use the OpenMP-MPI programming model. Significant performance improvements seen on
large core machines, especially KNL.
* Added Damle-Lin-Ying localization algorithm
* Added localized exact exchange algorithms for AIMD
* AIMD/MM lambda coupling parameter added that defines the strength of coupling between AIMD and MM. Useful for calculating solvation energies.

Properties

* MoVIPac interface (contact Jochen Autschbach (SUNY, Buffalo))
* Added bondings constraint to the constraint module. Useful constraint for mapping out basic chemical reactions.

Enhancement

* improved parallelization for second derivative code
* improved Raman code
* improved ZORA properties code

Output

* Molden format for exchanging wavefunctions

Other

* All basis sets from BSE

New Ports

* Linux Power8 (ppc64le)
* Intel KNL (USE_KNL=1)

BUG FIXES

* Cosmo Initialization
* removed some point groups previously recognized with Abelian symmetry
* M06 functional
* Dplot
* stagnant condition in Driver when small eigenvalues are present
* Geometry Optimization
* argv() use in Global Arrays
* Raman displacement
* zgesvd wrapper
* GNU compilers version 6 and 7
* vdw code
* Intel compilers 2017 and 2018
* CDFT code
* error ‘dft_3cincor: blew out of dbls’

概要

NWChemは大規模計算化学の問題を効率的に扱うオープンソース計算化学プログラムです。化学的変換の力学、界面や凝縮相の化学の研究を行うために、米パシフィック・ノースウェスト国立研究所(PNNL)のEnvironment Molecular Science Laboratory(EMSL)で開発しています。数10TFLOPSの演算性能を持つ数千プロセッサーまでスケーリングされる並列効率の高さで知られています。大規模な系、例えば生体高分子、ナノ構造物質、固体が対象となります。古典力学・量子力学での取り扱いが可能で、相対論的効果を含めることも可能です。

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