From owner-chemistry@ccl.net Tue Jan 16 08:48:00 2024 From: "Hrithik Manojkumar hrithikmanoj2382~~gmail.com" To: CCL Subject: CCL: Generation of .47 file in ORCA-5.0.3 Message-Id: <-55085-240116084553-9846-tceN9kqW1nU1oSzAMbU9sA^-^server.ccl.net> X-Original-From: "Hrithik Manojkumar" Date: Tue, 16 Jan 2024 08:45:52 -0500 Sent to CCL by: "Hrithik Manojkumar" [hrithikmanoj2382^-^gmail.com] Dr. Keller, Thanks for the reply. It was given (ORCA Input Library) that the NBO calculation in ORCA is done by using the keyword "!NBO". Regardless, I tried including $NBO section and adding archive, but ORCA does not recognize the $NBO keyword. Regarding the second-order perturbation analysis using the GENNBO program, I performed the calculation with a .47 file obtained by converting the .gbw file using Multiwfn software. Regrettably, the output from GENNBO lacks a "SECOND ORDER PERTURBATION" section. > From the ORCA manual, I learned that the "$DEL" keylist (NBO energetic analysis) cannot be utilized with the standalone GENNBO package. Does this limitation extend to second-order perturbation analysis as well? -Hrithik From owner-chemistry@ccl.net Tue Jan 16 17:33:01 2024 From: "John Keller jwkeller(~)alaska.edu" To: CCL Subject: CCL: Generation of .47 file in ORCA-5.0.3 Message-Id: <-55086-240116173210-21098-WrbC4WBXHmLIj7+2ENdkYQ+/-server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary="000000000000af2ae4060f17b2d1" Date: Tue, 16 Jan 2024 13:31:43 -0900 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller-*-alaska.edu] --000000000000af2ae4060f17b2d1 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hi, Running NBO7 calculation with ORCA5: - ORCA installed in /usr/local/orca-5.0.4/ Make sure the local user can run simple orca from the command line, See WebMO support page for installing and testing orca. (You do not need to run WebMO.) - NBO 7 installed in /usr/local/nbo7 as local user, do $ export NBOEXE=3D/usr/local/nbo7/bin/nbo7.i4.exe Then run orca using this input file: ----------------------------------------- ! HF 6-31G(d) %nbo nbokeylist=3D"$NBO FILE=3DNBODATA AOPNAO=3DW32 AOPNHO=3DW34 AOPNBO=3DW36 DMNAO=3DW82 DMNHO=3DW84 DMNBO=3DW86 FNAO=3DW92 FNHO=3DW94 FNBO=3DW96 archive $END" end * xyz 0 1 O 0.00000000 0.00000000 0.00000000 H 1.05000000 0.00000000 0.00000000 H -0.35000000 0.00000000 0.98994949 * ------------------------------------------------ In the .out file the SECOND ORDER PERTURBATION section comes after NHO DIRECTIONALITY and before NATURAL BOND ORBITALS John Keller On Tue, Jan 16, 2024 at 6:21=E2=80=AFAM Hrithik Manojkumar hrithikmanoj2382= ~~ gmail.com wrote: > > Sent to CCL by: "Hrithik Manojkumar" [hrithikmanoj2382^-^gmail.com] > Dr. Keller, > > Thanks for the reply. > > It was given (ORCA Input Library) that the NBO calculation in ORCA is don= e > by > using the keyword "!NBO". Regardless, I tried including $NBO section and > adding > archive, but ORCA does not recognize the $NBO keyword. > > Regarding the second-order perturbation analysis using the GENNBO program= , > I > performed the calculation with a .47 file obtained by converting the .gbw > file > using Multiwfn software. Regrettably, the output from GENNBO lacks a > "SECOND > ORDER PERTURBATION" section. > > > From the ORCA manual, I learned that the "$DEL" keylist (NBO energetic > analysis) > cannot be utilized with the standalone GENNBO package. Does this > limitation > extend to second-order perturbation analysis as well? > > -Hrithik > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000af2ae4060f17b2d1 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi,
Running NBO7 calculation with ORCA5:
- O= RCA installed in /usr/local/orca-5.0.4/
Make sure the local user = can run simple orca from the command line, See WebMO support page for insta= lling and testing orca. (You do not need to run WebMO.)
- NBO 7 i= nstalled in /usr/local/nbo7
as local user, do
$ export = NBOEXE=3D/usr/local/nbo7/bin/nbo7.i4.exe
Then run orca using this= input file:

-------------------------------------= ----
! HF 6-31G(d)

%nbo
nbokeylist=3D"$NBO
FIL= E=3DNBODATA
AOPNAO=3DW32 AOPNHO=3DW34 AOPNBO=3DW36
DMNAO=3DW82 DMNHO= =3DW84 DMNBO=3DW86
FNAO=3DW92 FNHO=3DW94 FNBO=3DW96 archive
$END"= ;
end

* xyz 0 1
O 0.00000000 0.00000000 0.00000000
H 1.0500= 0000 0.00000000 0.00000000
H -0.35000000 0.00000000 0.98994949
*
<= /div>
------------------------------------------------

In the .out file the SECOND ORDER PERTURBATION section comes after= NHO DIRECTIONALITY and before NATURAL BOND ORBITALS=C2=A0

John Keller



On Tue, Jan 16, 202= 4 at 6:21=E2=80=AFAM Hrithik Manojkumar hrithikmanoj2382~~gmail.com <ow= ner-chemistry-#-ccl.net> wrote:

Sent to CCL by: "Hrithik=C2=A0 Manojkumar" [hrithikmanoj2382^-^gmail.com]
Dr. Keller,

Thanks for the reply.

It was given (ORCA Input Library) that the NBO calculation in ORCA is done = by
using the keyword "!NBO". Regardless, I tried including $NBO sect= ion and adding
archive, but ORCA does not recognize the $NBO keyword.

Regarding the second-order perturbation analysis using the GENNBO program, = I
performed the calculation with a .47 file obtained by converting the .gbw f= ile
using Multiwfn software. Regrettably, the output from GENNBO lacks a "= SECOND
ORDER PERTURBATION" section.

> From the ORCA manual, I learned that the "$DEL" keylist (NBO= energetic analysis)
cannot be utilized with the standalone GENNBO package. Does this limitation=
extend to second-order perturbation analysis as well?

-Hrithik



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