From owner-chemistry@ccl.net Wed Jan 10 12:03:00 2024 From: "Hrithik Manojkumar hrithikmanoj2382,gmail.com" To: CCL Subject: CCL: Generation of .47 file in ORCA-5.0.3 Message-Id: <-55082-240110003533-27067-zudBhsUCkaPjx56trKMNRg(~)server.ccl.net> X-Original-From: "Hrithik Manojkumar" Date: Wed, 10 Jan 2024 00:35:32 -0500 Sent to CCL by: "Hrithik Manojkumar" [hrithikmanoj2382]-[gmail.com] I am using ORCA-5.0.3 as ESS package and our group has also recently purchased nbo7 which is not interfaced with the ESS. I had tried multiple ways to generate .47 file but couldn't succeed and am currently using Multiwfn to convert .gbw file to .47 file. Is there a way to generate the .47 file directly in ORCA 5.0.3. ? Also, I have tried NBO calculation using the files generated but could not find particularly the second order perturbation analysis. Can we use GENNBO for the second order perturbation energy analysis within the NBO scheme ? From owner-chemistry@ccl.net Wed Jan 10 14:23:00 2024 From: "John Keller jwkeller(_)alaska.edu" To: CCL Subject: CCL: Generation of .47 file in ORCA-5.0.3 Message-Id: <-55083-240110142046-12744-9OxfxIzzpvxHVpILVH8Q0g^^server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary="0000000000004f665a060e9c53d7" Date: Wed, 10 Jan 2024 10:20:23 -0900 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller[]alaska.edu] --0000000000004f665a060e9c53d7 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hrithik - To get the .47 file, add "archive" (no quotes) to the $NBO section. The SECOND ORDER PERTURB section in the .out file comes after NHO DIRECTIONALITY section. - John Keller On Wed, Jan 10, 2024 at 9:10=E2=80=AFAM Hrithik Manojkumar hrithikmanoj2382= , gmail.com wrote: > > Sent to CCL by: "Hrithik Manojkumar" [hrithikmanoj2382]-[gmail.com] > I am using ORCA-5.0.3 as ESS package and our group has also recently > purchased > nbo7 which is not interfaced with the ESS. I had tried multiple ways to > generate .47 file but couldn't succeed and am currently using Multiwfn to > convert .gbw file to .47 file. Is there a way to generate the .47 file > directly > in ORCA 5.0.3. ? > > Also, I have tried NBO calculation using the files generated but could no= t > find > particularly the second order perturbation analysis. Can we use GENNBO fo= r > the > second order perturbation energy analysis within the NBO scheme ? > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0000000000004f665a060e9c53d7 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hrithik -
To get the .47 file, add "archive"= (no quotes) to the $NBO section.
The SECOND ORDER PERTURB sectio= n in the .out file comes after NHO DIRECTIONALITY section.
- John= Keller


On Wed, Jan 10, 2024 at 9:10=E2=80=AFAM Hrith= ik Manojkumar hrithikmanoj2382,gmail.com &= lt;owner-chemistry- -ccl.net&g= t; wrote:

Sent to CCL by: "Hrithik=C2=A0 Manojkumar" [hrithikmanoj2382]-[gmail.com]
I am using ORCA-5.0.3 as ESS package and our group has also recently purcha= sed
nbo7 which is not interfaced with the ESS. I had tried multiple ways to generate .47 file but couldn't succeed and am currently using Multiwfn = to
convert .gbw file to .47 file. Is there a way to generate the .47 file dire= ctly
in ORCA 5.0.3. ?

Also, I have tried NBO calculation using the files generated but could not = find
particularly the second order perturbation analysis. Can we use GENNBO for = the
second order perturbation energy analysis within the NBO scheme ?



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