DMol3
id:
dmol3-290-3364683
title:
DMol3
text:
DMol3 is a commercial software package which uses density functional theory with a numerical radial function basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials from first principles. DMol3 can either use gas phase boundary conditions or 3D periodic boundary conditions for solids or simulations of lower-dimensional periodicity. It has also pioneered the use of the conductor-like screening model COSMO Solvation Model for quantum simula
brand slug:
wiki
category slug:
encyclopedia
description:
original url:
https://en.wikipedia.org/wiki/DMol3
date created:
date modified:
2022-10-31T19:42:04Z
main entity:
{"identifier":"Q17009371","url":"https://www.wikidata.org/entity/Q17009371"}
image:
fields total:
13
integrity:
13