CCL:G: Interaction of QC software components via text files



Have you tried the optimisation methods in the Atomistic Simulation
 Environment (ASE)? It's available at:
 https://wiki.fysik.dtu.dk/ase/
 You don't get the performance gains from re-using densities and
 wavefunctions, but the actual algorithms seem pretty good. I haven't tried
 the Gaussian calculator ("calculator" is what ASE calls the interface
 to
 the simulation code) but generally the calculators are good, and not that
 difficult to extend.
 All the best,
 Phil Hasnip
 (CASTEP Developer)
 ------------------------------------------------------------------------------------
 Dr Phil Hasnip                  Email: phil.hasnip^_^york.ac.uk
 EPSRC RSE Fellow         Web:  www-users.york.ac.uk/~pjh503
 Dept of Physics
 University of York             Tel:     +44 (0)1904 322225
 York YO10 5DD
 On Wed, 26 Sep 2018 at 20:06, Grigoriy Zhurko reg_zhurko/achemcraftprog.com
 <owner-chemistry^_^ccl.net> wrote:
 >
 > Sent to CCL by: Grigoriy Zhurko [reg_zhurko-x-chemcraftprog.com]
 >   I suppose it is well-known that the geometry optimization in Gaussian is
 > sometimes accompanied with serious problems, and the users have to invent
 > their own ways of solving them. Besides that, the energy of the final
 > (optimized) geometry computed with Gaussian is often slightly higher than
 > the energy of the penultimate (previous) step. This is usually not a big
 > problem, but this is slightly annoying (unless you use my program
 > Chemcraft) ).
 >   My question is, whether it is possible to implement a third-party
 > algorithm of geometry optimization, which implies invoking the Gaussian by
 > a third-party program. I mean that the third-party program generates a
 > Gaussian input file (.gjf) with single point and gradient computation, then
 > Gaussian processes this job and generates the output file, then the program
 > reads and parses this output file, then it predicts the coordinates of the
 > next step and runs Gaussian again, etc. until the energy minimum is
 reached.
 >   If such an approach is possible, I will probably try to implement the
 > following things:
 >  - geometry optimization and frequencies computation with CCSD(T)/CBS, or
 > even a composite method like FPD;
 >  - performing several computations with different DFT functionals at same
 > geometry, and passing their results into a neural network to obtain a very
 > accurate energy.
 >   So, is this possible to implement such interaction of a third-party
 > program with Gaussian (preferably the Windows version), or other QC codes?
 > Grigoriy Zhuko>
 >
 >