CCL:G: Chargemol 3.0 released

 Sent to CCL by: "Salter-Duke, Brian James -"
 [brian.james.duke(_)gmail.com]
 This seems a really useful program.
 Does anyone have any idea how it could use output from GAMESS(US) [or
 indeed GAMESS(UK) or Firefly]?
 Am I correct in thinking that with GAUSSIAN 09 using .wfx files, it can
 only use HF or DFT densities as it calculated them from the MOs (KS
 orbitals)? Would it need something that outputs the full density matrix
 to use CASSCF results?
 Brian.
 On Mon, Jun 16, 2014 at 08:48:33PM -0600, Thomas Manz tmanz%x%nmsu.edu wrote:
 > Hi,
 >
 > I just wanted to let everyone know about the release of Chargemol
 > version 3.0, which performs Density Derived Electrostatic and Chemical
 > (DDEC) atomic population analysis.
 >
 > The latest version has the following features:
 >
 > 1) Computes net atomic charges, atomic spin moments, and now effective
 > bond orders (EBOs) for nonperiodic and periodic materials. For each atom,
 > the sum of effective bond orders (SEBO) is also computed and printed. The
 > program analyzes output from GAUSSIAN 09 (.wfx files), VASP, and a variety
 > of other quantum chemistry programs.
 >
 > 2) Atomic dipole and quadrupole moments are computed for all systems.
 > For nonperiodic materials, the total system dipole and quadrupole moments
 > are also computed. The latest version adds the computation and printing of
 > the traceless quadrupole tensor eigenvalues.
 >
 > 3) A new constraint has been added to improvement the treatment in ionic
 > systems containing small cations. For example, it was noticed that in
 > crystals such as Na2Cl and Li-Ru-O, the Na and Li atoms become too
 > contracted and too positively charged. This has been fixed by constraining
 > the rate of decay of atomic weights to be no faster than exp(-3*r) in
 > regions where atoms overlap.
 >
 > 4) To improve the speed, the program has been translated from Matlab
 > into Fortran code. The Fortran code is parallelized with OpenMP allowing it
 > to run on multiple processors with a shared memory (i.e., single
 > node, multiple processors). A serial version of the Fortran code is also
 > available.
 >
 > 5) Precompiled Windows and Linux binaries and the uncompiled sourcecode
 > are available. Many users can utilize the precompiled executables
 > without recompiling the program.
 >
 > 6) The program is free to download from ddec.sourceforge.net. The
 > download includes a manual explaining how to install and run the program.
 >
 > Sincerely,
 >
 > Tom Manz
 --
    Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke*_*monash.edu
                     Adjunct Associate Professor
             Monash Institute of Pharmaceutical Sciences
       Monash University Parkville Campus, VIC 3052, Australia