From owner-chemistry@ccl.net Wed Dec 8 03:00:00 2021 From: "Benjamin Helmich-Paris helmichparis-$-kofo.mpg.de" To: CCL Subject: CCL: CASSCF on PDI molecule Message-Id: <-54531-211208025801-23792-S2R2pJz31VFfUZ6qLDToow|*|server.ccl.net> X-Original-From: Benjamin Helmich-Paris Content-Type: multipart/alternative; boundary="Apple-Mail=_857BE995-1797-4E98-9FD3-8892E312C743" Date: Wed, 8 Dec 2021 08:57:37 +0100 MIME-Version: 1.0 (Mac OS X Mail 14.0 \(3654.120.0.1.13\)) Sent to CCL by: Benjamin Helmich-Paris [helmichparis=kofo.mpg.de] --Apple-Mail=_857BE995-1797-4E98-9FD3-8892E312C743 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Dear Kavya, I would take a look at the starting and final MOs you would like to have = in your active space. Are those MOs pi and pi* MOs? If not you may rotate them into the active = space by hand. You may also take a look at ORCA's CASSCF tutorial that we have at https://orcaforum.kofo.mpg.de/index.php = in the section where those tricks are explained well. If you think there is a technical issue with the implementation, please = report your outputs at Orca Forum https://orcaforum.kofo.mpg.de/index.php = For us it is much easier to help if we know more details. I am looking forward to your post at the forum :-). Kind regards, Benjamin Helmich-Paris > On 7. Dec 2021, at 06:22, Kavya Vinod kavya.vnd20#iisertvm.ac.in = wrote: >=20 >=20 > Sent to CCL by: "Kavya Vinod" [kavya.vnd20:+:iisertvm.ac.in] > I am trying to perform a CASSCF calculation on a perylenediimide = chromophore=20 > with selenium atom on it using Orca 4.2.1. The initial CASSCF = calculation on=20 > the system with the guess active space (4,4) has difficulty undergoing = normal=20 > termination. I have tried CASSCF(6,6) in benzene which has terminated=20= > successfully without any convergence difficulties. Do I need to modify = the=20 > active space even further? > Any advice in this regard will be deeply appreciated. >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_857BE995-1797-4E98-9FD3-8892E312C743 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="us-ascii" Dear = Kavya,

I would take = a look at the starting and final MOs you would like to have in your = active space.

Are those MOs pi and pi* MOs? If not = you may rotate them into the active space by hand.

You may also take a look = at ORCA's CASSCF tutorial that we have at

https://orcaforum.kofo.mpg.de/index.php

in the <Downloads> section where those tricks are = explained well.

If you think there is a technical issue with the = implementation, please report your outputs at

Orca = Forum

https://orcaforum.kofo.mpg.de/index.php

For us it is much easier to help if we know more = details.

I am looking forward to your post at the = forum :-).

Kind = regards,

Benjamin Helmich-Paris

On 7. Dec 2021, at 06:22, Kavya = Vinod kavya.vnd20#iisertvm.ac.in <owner-chemistry-$-ccl.net> wrote:

Sent to CCL by: "Kavya Vinod" = [kavya.vnd20:+:iisertvm.ac.in]
I am trying to perform a = CASSCF calculation on a perylenediimide chromophore
with = selenium atom on it using Orca 4.2.1. The initial CASSCF calculation on =
the system with the guess active space (4,4) has = difficulty undergoing normal
termination. I have tried = CASSCF(6,6) in benzene which has terminated
successfully = without any convergence difficulties. Do I need to modify the
active space even further?
Any advice in this = regard will be deeply appreciated.

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