From owner-chemistry- at -ccl.net Wed Oct 19 12:21:00 2016
From: "Jim Kress jimkress35 : gmail.com" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL:G: CCL #DFT16poll results are out
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X-Original-From: "Jim Kress" <jimkress35[-]gmail.com>
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Date: Wed, 19 Oct 2016 11:28:18 -0400
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Sent to CCL by: "Jim Kress" [jimkress35,+,gmail.com]
" ready to use in real calculations"

Please show me where these functionals are available in Orca, Gamess,
Firefly, Jaguar, Gaussian, NWChem or the other mainstream QC codes.

Libxc is limited to:

At the moment, Libxc is used in the following codes (in alphabetical order):
Abinit - plane-wave code
ADF - Slater-type orbitals code
APE - an atomic code
Atomistix ToolKit - numerical orbitals code
AtomPAW - projector augmented wave functions generator
BigDFT - wavelet code
CP2K - A program to perform atomistic and molecular simulations of solid
state, liquid, molecular, and biological systems.
DP - Dielectric Properties, a linear response TDDFT code
Elk - FP-LAPW code
ERKALE - a DFT/HF molecular electronic structure code based on Gaussian
orbitals
exciting - FP-LAPW code
Horton - Python development platform for electronic structure methods
GPAW - grid-based projector-augmented wave method
JDFTx - plane-wave code designed for Joint Density Functional Theory
MADNESS - a multiwave adaptive numerical grid program
MOLGW - a small, but accurate MBPT code for molecules
Octopus - real-space (TD)DFT code
PROFESS - orbital-free density functional theory (OFDFT) implementation to
simulate condensed matter and molecules
Quantum Espresso - a density-functional code based on plane waves and
pseudopotentials
WIEN2k - FP-LAPW code
Yambo - solid state and molecular physics many-body calculations code

http://www.tddft.org/programs/octopus/wiki/index.php/Libxc

Jim


-----Original Message-----
> From: owner-chemistry+jimkress35==gmail.com() ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com() ccl.net] On Behalf Of Susi
Lehtola susi.lehtola[]alumni.helsinki.fi
Sent: Tuesday, October 18, 2016 8:57 PM
To: Kress, Jim  <jimkress35() gmail.com>
Subject: CCL: CCL #DFT16poll results are out


Sent to CCL by: Susi Lehtola [susi.lehtola**alumni.helsinki.fi]
On 10/18/2016 02:03 PM, Jim Kress jimkress35#gmail.com wrote:
>
> Sent to CCL by: "Jim Kress" [jimkress35|-|gmail.com] Lehtola,
>
> It's easy to complain and point out flaws.  I HAVE YET TO SEE YOUR
SOLUTION.

Well let me spell it out for you.

Instead of the current selection of a few dozen old functionals, use a
fuller list. Such as the one from libxc, which AFAIK is the best list of
functionals available and ready to use in real calculations. Then the
polling isn't prescreened, and the results are more trustworthy.
--
-----------------------------------------------------------------------
Mr. Susi Lehtola, PhD             Chemist Postdoctoral Fellow
susi.lehtola..alumni.helsinki.fi   Lawrence Berkeley National Laboratory
http://www.helsinki.fi/~jzlehtol  USA
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