From owner-chemistry@ccl.net Thu Sep 27 09:29:01 2018 From: "Phil Hasnip phil.hasnip^-^york.ac.uk" To: CCL Subject: CCL:G: Interaction of QC software components via text files Message-Id: <-53480-180926183907-32401-x/f/xG06zsHhhINLG9EALg:+:server.ccl.net> X-Original-From: Phil Hasnip Content-Type: multipart/alternative; boundary="00000000000074b9e60576cde304" Date: Wed, 26 Sep 2018 23:38:48 +0100 MIME-Version: 1.0 Sent to CCL by: Phil Hasnip [phil.hasnip[-]york.ac.uk] --00000000000074b9e60576cde304 Content-Type: text/plain; charset="UTF-8" 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 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> > > --00000000000074b9e60576cde304 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Have you tried the optimisation methods i= n the Atomistic Simulation Environment (ASE)? It's available at:
https://wiki.fysik.= dtu.dk/ase/

You don't get the performance ga= ins from re-using densities and wavefunctions, but the actual algorithms se= em pretty good. I haven't tried the Gaussian calculator ("calculat= or" is what ASE calls the interface to the simulation code) but genera= lly the calculators are good, and not that difficult to extend.=C2=A0
=

All the best,

Phil Hasnip
(CASTEP Developer)

---------------------------= ---------------------------------------------------------
Dr Phil Hasnip= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Em= ail: phil.hasni= p^_^york.ac.uk
EPSRC RSE Fellow=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0 Web:=C2=A0 www-users.york.ac.uk/~pjh503
Dept of Physics
Universi= ty of York =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Tel: =C2=A0= =C2=A0=C2=A0 +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= ]
=C2=A0 I suppose it is well-known that the geometry optimization in Gaussia= n is sometimes accompanied with serious problems, and the users have to inv= ent their own ways of solving them. Besides that, the energy of the final (= optimized) geometry computed with Gaussian is often slightly higher than th= e energy of the penultimate (previous) step. This is usually not a big prob= lem, but this is slightly annoying (unless you use my program Chemcraft) ).=
=C2=A0 My question is, whether it is possible to implement a third-party al= gorithm of geometry optimization, which implies invoking the Gaussian by a = third-party program. I mean that the third-party program generates a Gaussi= an input file (.gjf) with single point and gradient computation, then Gauss= ian processes this job and generates the output file, then the program read= s 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. =C2=A0 If such an approach is possible, I will probably try to implement th= e following things:
=C2=A0- geometry optimization and frequencies computation with CCSD(T)/CBS,= or even a composite method like FPD;
=C2=A0- performing several computations with different DFT functionals at s= ame geometry, and passing their results into a neural network to obtain a v= ery accurate energy.
=C2=A0 So, is this possible to implement such interaction of a third-party = program with Gaussian (preferably the Windows version), or other QC codes?<= br> Grigoriy Zhuko



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY^_^ccl.net or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST^_^ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_un= sub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/sear= chccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/ins= tructions/


--00000000000074b9e60576cde304--