Hi, all.
My roadmap for molden2qmc development were to implement one external code, as standard for comparison with another. Orca Implementation is now such a standard.
Further I can using molden2qmc functionality to compare MO-coefficients from two different external programs (both calculated the same molecule with C1 sym), this allows me to see
which one of ~10,000 MO-coefficients differ and how much. Thereby I can quite easy to implement support for those external programs whose developers have read the MOLDEN specification or even whose didn't (oh, those CFOUR developers).
For CFOUR, ORCA and Turbomole RHF conversion now implemented up to g-orbitals. For Psi4 it was implemented in previous version of script.
For CFOUR one need to recompile source code with modified reorderdf.f taken from:
https://github.com/Konjkov/molden2qmc/b ... eorderdf.f
unlike
http://people.smu.edu/wzou/program/reorderdf.zip, it uses DCOPY instead of SCOPY and didn't truncate small MO-coefficients to zero.
If Mike Deible want me to implement Q-Chem let him send me the Molden file in spherical format for any molecule in def2-SVP or cc-pVDZ or
any standard basis, so I could check common structure of the file and GTO contraction coeff., after that I need def2-SVP, cc-pVTZ and cc-pVQZ
outputs for the next geometry (in angstroms) to check MO-coefficients conversion procedure:
N 0.5200 0.5300 0.5100
N -0.5200 -0.5200 0.5200
N -0.5200 0.5200 -0.5200
N 0.5200 -0.5200 -0.5200
If I have free time I'll try to implement Dalton. (I should re-register my Dalton2013 license to Dalton2015).
NWCHEM is an exceptional case. It does not create the Molden file but create ascii formated file with MO-coefficients by mov2asc util, together with the output file it allows to get all the necessary information to generate QMC input.
I also know that a similar procedure is implemented in the QWALK project
http://www.qwalk.org/docs/docs/nwchem2q ... ource.html. I checked out it works.
If it's not difficult could you describe me the procedure of preparation the input files for calculations with a pseudopotential.
Let's say someone wants to calculate forces in QMC for methane molecule. So it should used pseudopotential for all atoms including hydrogen.
Whether it should use PP from
http://vallico.net/casinoqmc/pplib/ or any PP available in external code?
Most external programs has no PP for hydrogen, is it efficiently to use a mixed set of PPs?
Often noted the importance of the correspondence between PP and gaussian basis set involved in calculations, which gaussian basis set correspond to Dirac-Fock AREP Trail & Needs?
may be this
http://www.tcm.phy.cam.ac.uk/~mdt26/pse ... ussian.txt ?
Upd.
I have found that the use of Dirac-Fock AREP Trail & Needs easiest way (in ORCA).
Vladimir.