| What nonsense about a code being free
implies ANYTHING about socialism?
ACES is a free code, as are
many others, and outcompetes all codes in CCSD(T) for massive parallelization
100s to 1000s of processors). There is no government funding for ACES.
It’s written by CC people who have a need for its usage in work
themselves and do not wish to charge others for
it.
Moreover, by your logic, your email thoughts are
sent freely, so you must be being paid by a government to do it! You’re a
secret socialist agent...😠 Denigrating comments to free software
like ORCA, GAMESS, ACES, CFOUR are not appreciated. We’re scientists; a
lot of us do it because we love it and we do a better job because we love
it. Sent to CCL by: Grigoriy
Zhurko [reg_zhurko#%#chemcraftprog.com]the ORCA optimizer is robust and efficient. ORCA's optimizer
can be used
as an external
optimizer and can be used for the described
scenario.
Besides that,
ORCA by itself provides plenty of density functionals
and
efficient Post-HF
methods. Using ORCA's optimizer as external
optimizer
is well
documented in the manual. ORCA is free of charge for
academic
use (https://orcaforum.cec.mpg.de/).
ORCA
seems to be an interesting choice (as far as I know, it provides 90% of features
provided by Gaussian). I am thinking of switching from Gaussian to Orca in my
research work, and in this case implementing the external use of ORCA will be
easy for me. However, the main problem for me is that ORCA is a freeware code
(state-funded). I greatly dislike socialism in any form, and I think that
state-funded codes can provide good quality only if they compete with the
commercial codes like Gaussian (and steal their algorithms). If the commercial
codes disappear, the computation chemistry will go into
stagnation.The
likewise freely available open source Psi4 program also has a
variety of ab initio and
DFT methods implemented, and also supports a
variety of CBS extrapolations for energies and geometry
optimizations
out of the
box.
As far as I understand, the
Psi program is state-funded too?I’ve
heard that the ADF program offers the external interaction. But ADF uses Slater
functions instead of Gaussian ones; sorry for my profanity, but I can’t
understand why such approach has not been rejected yet by the chemical
community.What you describe can be achieved by using the Atomic
Simulation
Environment
(ASE). The peer-reviewed article for ASE can be
found
here and main webpage
found here. ASE is a Python-based code meant
to manipulate, run, and analyse quantum-chemical calculations.
ASE
has a built-in set of
optimization routines (described here), and
the quantum-chemical program of your choice can be used just
to
calculate the energies
and forces required for ASE to update the
atomic positions. You then do not have to rely on the
optimizers
built into
Gaussian, and it operates using the exact same
workflow
you proposed. ASE
does support Gaussian as a calculator (as
listed
here), but it is
currently lacking documentation and would
probably
require some
modifications to suit all your
needs.
So, if using Gaussian as an
external calculator is in principle possible, I’d like to clarify some
more points. I’ve heard that Gaussian authors even prohibit such
manipulations, do they not?The Gaussian package contains two
exe files: e.g., g09w.exe (a GUI) and g09.exe. The first one evidently can be
run to handle a gjf file only manually (not by another program). Maybe running
the g09.exe file by my program would be a good choice, but as far as I remember,
in previous version of Gaussian (G98) the g98w.exe and g98.exe files sometimes
produced different outputs from the same gjf input (sorry for not sufficiently
reliable information, I tried to reproduce this error with g09.exe but found
difficult to run it).One more question is, how
high (low) is the speed of Windows QC codes if they are run from Linux via
Wine.But please, be aware that any serious quantum chemistry code
is written by
professionals
and it will be very challenging to "beat" built
in
optimizers. Sometimes,
slow optimization is rather a consequence of
chemical system at hand (too shallow PES minimum,
noisy
energy/gradients,
etc).
I have some experience of
implementing a non-gradient optimization (e.g. Chemcraft performs it for setting
a point group). Besides that, I suppose it can be a good approach to perform an
optimization and frequencies computation in curvilinear coordinates specified
manually by the user (using a GUI).Could you be a bit more specific about DFT functionals and
neural networks?
Currently,
this is just an idea; neural networks are powerful paradigms for some tasks, and
implementing by me a NN for processing multiple single point DFT computations to
obtain a single point energy is in principle possible.
Grigoriy
Zhurko-=
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