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

Added new functionals added by Zhao and Truhlar

Browse source
This commit is contained in:
Bert de Jong 2007-02-13 23:47:25 +00:00
parent c9707a3320
commit 931eed2162
1 changed files with 35 additions and 5 deletions
Download patch file Download diff file Expand all files Collapse all files

40
doc/user/dft.tex
View file

@ -1,5 +1,5 @@
%
% $Id: dft.tex,v 1.91 2006-06-02 18:47:17 edo Exp $
% $Id: dft.tex,v 1.92 2007-02-13 23:47:25 bert Exp $
%
\label{sec:dft}
@ -51,7 +51,8 @@ the DFT module are:
[hcth407] [becke97gga1] [hcth407p]\
[mpw91] [mpw1k] [xft97] [cft97] [ft97] [op] [bop] [pbeop]\
[xpkzb99] [cpkzb99] [xtpss03] [ctpss03] [xctpssh]\
[b1b95] [bb1k] [mpw1b95] [mpwb1k] [pw6b95] [pwb6k] [m05] [m05-2x]\
[b1b95] [bb1k] [mpw1b95] [mpwb1k] [pw6b95] [pwb6k] [m05] [m05-2x] [vs98] \
[m06] [m06-hf] [m06-L] [m06-2x] \
[HFexch <real prefactor default 1.0>] \
[becke88 [nonlocal] <real prefactor default 1.0>] \
[xperdew91 [nonlocal] <real prefactor default 1.0>] \
@ -80,7 +81,18 @@ the DFT module are:
[cpw6b95 [nonlocal] <real prefactor default 1.0>] \
[cpwb6k [nonlocal] <real prefactor default 1.0>] \
[cm05 [nonlocal] <real prefactor default 1.0>] \
[cm05-2x [nonlocal] <real prefactor default 1.0>]]
[cm05-2x [nonlocal] <real prefactor default 1.0>]] \
[xvs98 [nonlocal] <real prefactor default 1.0>]] \
[cvs98 [nonlocal] <real prefactor default 1.0>]] \
[xm06-L [nonlocal] <real prefactor default 1.0>]] \
[xm06-hf [nonlocal] <real prefactor default 1.0>]] \
[xm06 [nonlocal] <real prefactor default 1.0>]] \
[xm06-2x [nonlocal] <real prefactor default 1.0>]] \
[cm06-L [nonlocal] <real prefactor default 1.0>]] \
[cm06-hf [nonlocal] <real prefactor default 1.0>]] \
[cm06 [nonlocal] <real prefactor default 1.0>]] \
[cm06-2x [nonlocal] <real prefactor default 1.0>]]
CONVERGENCE [[energy <real energy default 1e-7>] \
@ -676,7 +688,21 @@ Keyword & X & C & GGA & Meta & Hybr. & 2nd & Ref.\\
{\tt pw6b95 }& & & &$\star$&$\star$& N &[36]\\
{\tt pwb6k }& & & &$\star$&$\star$& N &[36]\\
{\tt m05 }& & & &$\star$&$\star$& N &[37]\\
{\tt m05-2x }& & & &$\star$&$\star$& N &[38]\\
{\tt vsxc }& & & &$\star$&$\star$& N &[39]\\
{\tt xvsxc }& $\star$ & & &$\star$& & N &[39]\\
{\tt cvsxc }& & $\star$ & &$\star$& & N &[39]\\
{\tt m06-L }& $\star$ & $\star$ & &$\star$&$\star$& N &[40]\\
{\tt xm06-L }& & & &$\star$& & N &[40]\\
{\tt cm06-L }& & $\star$ & &$\star$& & N &[40]\\
{\tt m06-hf }& & & &$\star$&$\star$& N &[41]\\
{\tt xm06-hf }& $\star$ & & &$\star$& & N &[41]\\
{\tt cm06-hf }& & $\star$ & &$\star$& & N &[41]\\
{\tt m06 }& & & &$\star$&$\star$& N &[42]\\
{\tt xm06 }& $\star$ & & &$\star$& & N &[42]\\
{\tt cm06 }& & $\star$ & &$\star$& & N &[42]\\
{\tt m06-2x }& & & &$\star$&$\star$& N &[42]\\
{\tt xm06-2x }& $\star$ & & &$\star$& & N &[42]\\
{\tt cm06-2x }& & $\star$ & &$\star$& & N &[42]\\
\hline
{\tt beckehandh}& $\star$ & $\star$ & & & $\star$ & Y &[13]\\
{\tt b3lyp }& $\star$ & $\star$ & $\star$ & & $\star$ & Y &[14]\\
@ -765,7 +791,11 @@ J. Chem Phys. {\bf 111}, 5656 (1999) \\
\item Y. Zhao and D. G. Truhlar, J. Phys. Chem. A {\bf 108}, 6908 (2004)\\
\item Y. Zhao and D. G. Truhlar, J. Phys. Chem. A {\bf 109}, 5656 (2005)\\
\item Y. Zhao, N. E. Schultz and D. G. Truhlar, J. Chem. Phys. {\bf 123}, 161103 (2005)\\
\item Y. Zhao, N. E. Schultz and D. G. Truhlar, J. Chem. Theory Comput. {\bf 2}, 364 (2006)
\item Y. Zhao, N. E. Schultz and D. G. Truhlar, J. Chem. Theory Comput. {\bf 2}, 364 (2006)\\
\item T. Van Voorhis, G. E. Scuseria, J. Chem. Phys. {\bf 109}, 400 (1998)\\
\item Y. Zhao, D. G. Truhlar, J. Chem. Phys. {\bf 125}, 194101 (2006)\\
\item Y. Zhao, D. G. Truhlar, J. Phys. Chem. A. {\bf 110}, 13126 (2006)\\
\item Y. Zhao, D. G. Truhlar, Theor. Chem. Acc. (2006)
\end{enumerate}
}
%\end{table}