From owner-chemistry@ccl.net Wed Dec 22 05:39:01 2021 From: "KAVYA VINOD kavya.vnd20.*.iisertvm.ac.in" To: CCL Subject: CCL: CASSCF on PDI molecule Message-Id: <-54545-211222052228-12001-X2UPjqBRyskDB2D25g8LXA*server.ccl.net> X-Original-From: KAVYA VINOD Content-Type: multipart/alternative; boundary="0000000000002f996a05d3b97fa8" Date: Wed, 22 Dec 2021 15:52:08 +0530 MIME-Version: 1.0 Sent to CCL by: KAVYA VINOD [kavya.vnd20**iisertvm.ac.in] --0000000000002f996a05d3b97fa8 Content-Type: text/plain; charset="UTF-8" Dear Dr. Helmich-Paris, Thank you so much for your suggestions. I tried choosing and rotating the MOs which could be contributing as you suggested, into the active space and also extended the 'maxiter' to 1000 and the calculation has converged now. Thank you once again. Best regards, Kavya On Wed, Dec 8, 2021 at 3:32 PM Benjamin Helmich-Paris helmichparis-$- kofo.mpg.de wrote: > 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 .. 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.> the strange characters on the top line to the .. sign. You can also > > E-mail to subscribers: CHEMISTRY .. ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST .. ccl.net or use> > > > --0000000000002f996a05d3b97fa8 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Dr.=C2=A0Helmich-Paris,
Thank you so much for=C2= =A0your suggestions.=C2=A0
I tried choosing and rotating the MOs = which=C2=A0could be=C2=A0contributing as you suggested, into the active spa= ce and also extended the 'maxiter' to 1000 and the calculation has = converged now.
Thank you once again.

Bes= t regards,
Kavya



On Wed, Dec 8= , 2021 at 3:32 PM Benjamin Helmich-Paris helmichparis-$-kofo.mpg.de <owner-chemistry**ccl.net> wrote:<= br>
Dear Kavya,=

I would take a look at the starting and final MOs you w= ould 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
in the = <Downloads> section where those tricks are explained well.
=
If you think there is a technical issue with the implementat= ion, please report your outputs at
Orca Forum
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 .. cc= l.net> wrote:


Sent to CCL by: "Kavya =C2= =A0Vinod" [kavya.vnd20:+:iisertvm.ac.in]
I am trying to perform a CASSCF calculation o= n 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 co= nvergence difficulties. Do I need to modify the
active space even furth= er?
Any advice in this regard will be deeply appreciated.


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