From owner-chemistry@ccl.net Wed Nov 24 04:42:01 2021 From: "Neese, Frank neese(-)kofo.mpg.de" To: CCL Subject: CCL: Why on increasing the SCF maxiter, the undesired modes vanish? Message-Id: <-54517-211124044038-11854-TZmT22QXHIyAje9+LprUGw**server.ccl.net> X-Original-From: "Neese, Frank" Content-Language: en-US Content-Type: multipart/signed; boundary="Apple-Mail=_F8BDC9BC-3A5B-42E0-AAFF-D6A25E034F49"; protocol="application/pkcs7-signature"; micalg=sha-256 Date: Wed, 24 Nov 2021 09:40:27 +0000 MIME-Version: 1.0 Sent to CCL by: "Neese, Frank" [neese[]kofo.mpg.de] --Apple-Mail=_F8BDC9BC-3A5B-42E0-AAFF-D6A25E034F49 Content-Type: multipart/alternative; boundary="Apple-Mail=_DBB535F8-18B3-4ABD-B213-471AB062ABCB" --Apple-Mail=_DBB535F8-18B3-4ABD-B213-471AB062ABCB Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Dear Sumangla, As long as you use the same basis set and functional (and perhaps = solvation model) the differences in the energies and geometries between = ORCA 4.2.1 and ORCA 5.0 should be very small. ORCA 5.0 uses larger and = more accurate grids by default but again, the differences should be = really small.=20 Good luck!=20 Frank Neese=20 > Am 23.11.2021 um 13:33 schrieb Sumangla Arora arorasumangla[]gmail.com = : >=20 > Dear Neese and Christoph, >=20 > I have completed the full project using Orca-4.2.1. Only two = transition states are not converged. Can I use Orca-5.0 to find these = two transition states although all geometries are calculated using = Orca-4.2.1? >=20 >=20 >=20 > Thanks >=20 > Sumangla >=20 = --------------------------------------------------------------------------= -- Prof. Dr. Frank Neese=20 Department of Molecular Theory and Spectroscopy Max-Planck Institut f=C3=BCr Kohlenforschung=20 Kaiser-Wilhelm-Platz 1 D-45470 M=C3=BClheim an der Ruhr=20 Germany E-Mail: Frank.Neese[]kofo.mpg.de=20 = --------------------------------------------------------------------------= -- --Apple-Mail=_DBB535F8-18B3-4ABD-B213-471AB062ABCB Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Dear = Sumangla,

As long as = you use the same basis set and functional (and perhaps solvation model) = the differences in the energies and geometries between ORCA 4.2.1 and = ORCA 5.0 should be very small. ORCA 5.0 uses larger and more accurate = grids by default but again, the differences should be really = small. 

Good luck! 
Frank Neese 

Am 23.11.2021 um 13:33 schrieb Sumangla Arora = arorasumangla[]gmail.com = <owner-chemistry[]ccl.net>:

Dear Neese and Christoph,

I = have completed the full project using Orca-4.2.1. Only two transition states are not converged. Can I use Orca-5.0 to find these = two transition states although all geometries are calculated using = Orca-4.2.1?


Thanks=

Sumang= la


=
---------------------------------------------------------------------= -------
Prof. Dr. Frank Neese 
Department of Molecular Theory = and Spectroscopy
Max-Planck = Institut f=C3=BCr Kohlenforschung 
Kaiser-Wilhelm-Platz 1
D-45470 M=C3=BClheim an der Ruhr 
Germany
E-Mail: = Frank.Neese[]kofo.mpg.de 
---------------------------------------------------------------= -------------

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