comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-29 06:35:39 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

Cosmetic changes --- fonts, typoes, and some minor errors are corrected.

Browse source
This commit is contained in:
So Hirata 2002-02-06 19:38:53 +00:00
parent 7e0e66f8d9
commit efaf5fdb30
21 changed files with 192 additions and 196 deletions
Download patch file Download diff file Expand all files Collapse all files

20
doc/user/functionality.tex
View file

@ -25,11 +25,13 @@ the first derivatives.
\begin{itemize}
\item Self Consistent Field (SCF) or Hartree Fock (RHF, UHF, high-spin
ROHF).
\item Gaussian Density Functional Theory (DFT), using many local and
non-local exchange-correlation potentials (RHF or UHF)
\item Gaussian Density Functional Theory (DFT), using many local,
non-local (gradient-corrected), and hybrid (local, non-local, and HF)
exchange-correlation potentials
(spin-restricted or unrestricted)
with formal $N^3$ and $N^4$ scaling.
\item Spin-orbit DFT (SODFT), using many local and non-local
exchange-correlation potentials (UHF).
\item Spin-orbit DFT (SODFT), using many local and non-local (gradient-corrected)
exchange-correlation potentials (spin-unrestricted).
\item MP2 including semi-direct using frozen core and RHF and UHF reference.
\item Complete active space SCF (CASSCF).
@ -64,8 +66,8 @@ For all methods, the following operations may be performed:
For closed and open shell SCF and DFT:
\begin{itemize}
\item COSMO energies - the continuum solvation 'Conductor-Like Screening' Model
of A. Klamt and G. Schuurmann to describe dielectric screening effects in
\item COSMO energies - the continuum solvation `COnductor-like Screening MOdel'
of A. Klamt and G. Sch\"{u}\"{u}rmann to describe dielectric screening effects in
solvents.
\end{itemize}
@ -92,20 +94,20 @@ calculations are available:
\section{Pseudopotential plane-wave electronic structure}
The following modules are available to compute the energy, minimize the
The following modules are available to compute the energy, optimize the
geometry and perform ab initio molecular dynamics using pseudopotential
plane-wave DFT.
\begin{itemize}
\item Fixed step length steepest descent
\item Conuugate Gradient
\item Conuugate gradient
\item Car-Parrinello (extended Lagrangian dynamics)
\end{itemize}
With
\begin{itemize}
\item Vosko and PBE96 exchange-correlation potentials (restricted
\item Vosko and PBE96 exchange-correlation potentials (spin-restricted
and unrestricted)
\item (Gamma point) Periodic orthorhombic simulation cells for calculating
molecules, liquids, crystals, and surfaces