CCL:G: CCL #DFT16poll results are out



 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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