From owner-chemistry@ccl.net Mon Nov 27 11:15:00 2023 From: "GOURAV DAS dgourav109 a gmail.com" To: CCL Subject: CCL: Gaussian Input File for LANL2TZ(f) basis set Message-Id: <-55036-231127032522-27240-qg7wiMGDx65Y0TFj817OWw-,-server.ccl.net> X-Original-From: "GOURAV DAS" Date: Mon, 27 Nov 2023 03:25:21 -0500 Sent to CCL by: "GOURAV DAS" [dgourav109]~[gmail.com] Greetings everyone, I am trying to optimize an Iridium Complex at the PBE1PBE/6-31G*//LanL2TZf level. But I am getting a syntax error: QPErr --- A syntax error was detected in the input line. LANL2TZ(f). Here I am attaching the input file: %mem=2GB %nprocshared=24 %chk=ir_pbe.chk # opt pbe1pbe/genecp pseudo=read Ir complex opt 2 1 Ir -11.71958728 8.63536641 4.16366000 C -11.99750728 9.29836641 2.27012000 C H N O 0 6-31G(d) **** Ir 0 LANL2TZ(f) **** Ir 0 LANL2TZ(f) Kindly suggest what changes I should make in the input file. I would greatly appreciate any insights or suggestions regarding this matter. From owner-chemistry@ccl.net Mon Nov 27 14:20:01 2023 From: "dipankar roy theodip!^!gmail.com" To: CCL Subject: CCL:G: Gaussian Input File for LANL2TZ(f) basis set Message-Id: <-55037-231127120104-25342-XEGze+UI5r58Ul8PhtoYgA]-[server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary="0000000000000292cd060b253c47" Date: Mon, 27 Nov 2023 09:59:57 -0700 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip[A]gmail.com] --0000000000000292cd060b253c47 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hi, That basis set is not part of the Gaussian code. Please check the Gaussian website for basis set details. You can get the parameters from the basis set exchange for Ir. Best, Dipankar ----------------------------------- Dipankar Roy *PhD* On Mon, Nov 27, 2023 at 9:53=E2=80=AFAM GOURAV DAS dgourav109 a gmail.com < owner-chemistry%x%ccl.net> wrote: > > Sent to CCL by: "GOURAV DAS" [dgourav109]~[gmail.com] > Greetings everyone, > > I am trying to optimize an Iridium Complex at the PBE1PBE/6-31G*//LanL2TZ= f > level. But I am getting a syntax error: QPErr --- A syntax error was > detected > in the input line. > LANL2TZ(f). > > Here I am attaching the input file: > > %mem=3D2GB > %nprocshared=3D24 > %chk=3Dir_pbe.chk > # opt pbe1pbe/genecp pseudo=3Dread > > Ir complex opt > > 2 1 > > Ir -11.71958728 8.63536641 4.16366000 > C -11.99750728 9.29836641 2.27012000 > > C H N O 0 > 6-31G(d) > **** > Ir 0 > LANL2TZ(f) > **** > > Ir 0 > LANL2TZ(f) > > > > Kindly suggest what changes I should make in the input file. I would > greatly > appreciate any insights or suggestions regarding this matter. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0000000000000292cd060b253c47 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi,
That basis set is not part of the Gaussian code. P= lease check the Gaussian website for basis set details.
You can g= et the parameters from the basis set exchange for Ir.

<= div>Best,
Dipankar

-----------------------------------
Dipankar Roy =C2=A0 =C2=A0= PhD


On Mon, N= ov 27, 2023 at 9:53=E2=80=AFAM GOURAV DAS dgourav109 a gmail.com <owner= -chemistry%x%ccl.net> wrote:

Sent to CCL by: "GOURAV=C2=A0 DAS" [dgourav109]~[gmail.com]
Greetings everyone,

I am trying to optimize an Iridium Complex at the PBE1PBE/6-31G*//LanL2TZf =
level. But I am getting a syntax error: QPErr --- A syntax error was detect= ed
in the input line.
=C2=A0LANL2TZ(f).

Here I am attaching the input file:

%mem=3D2GB
%nprocshared=3D24
%chk=3Dir_pbe.chk
# opt pbe1pbe/genecp pseudo=3Dread

Ir complex opt

2 1

=C2=A0Ir=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-11.71958728= =C2=A0 =C2=A0 8.63536641=C2=A0 =C2=A0 4.16366000
=C2=A0C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -11.99750728= =C2=A0 =C2=A0 9.29836641=C2=A0 =C2=A0 2.27012000

C H N O 0
6-31G(d)
****
Ir 0
LANL2TZ(f)
****

Ir 0
LANL2TZ(f)



Kindly suggest what changes I should make in the input file. I would greatl= y
appreciate any insights or suggestions regarding this matter.



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--0000000000000292cd060b253c47-- From owner-chemistry@ccl.net Mon Nov 27 21:03:00 2023 From: "Yingbin Ge yingbin.ge##gmail.com" To: CCL Subject: CCL: Gaussian Input File for LANL2TZ(f) basis set Message-Id: <-55038-231127182820-6120-DZHzCiaZyWEeLrmeSi2mBw++server.ccl.net> X-Original-From: Yingbin Ge Content-Type: multipart/alternative; boundary="0000000000009c16e4060b2aa797" Date: Mon, 27 Nov 2023 15:27:58 -0800 MIME-Version: 1.0 Sent to CCL by: Yingbin Ge [yingbin.ge%%gmail.com] --0000000000009c16e4060b2aa797 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Ir 0 S 1 1.00 2.3500000 1.0000000 S 1 1.00 1.5820000 1.0000000 S 1 1.00 0.5018000 1.0000000 S 1 1.00 0.2500000 1.0000000 S 1 1.00 0.0598000 1.0000000 P 1 1.00 2.7920000 1.0000000 P 1 1.00 1.5410000 1.0000000 P 1 1.00 0.5100000 1.0000000 P 1 1.00 0.0980000 1.0000000 P 1 1.00 0.0290000 1.0000000 D 1 1.00 1.2400000 1.0000000 D 1 1.00 0.4647000 1.0000000 D 1 1.00 0.1529000 1.0000000 F 1 1.00 0.9380000 1.0000000 **** Ir 0 LANL2 Good luck! Yingbin On Mon, Nov 27, 2023 at 9:52=E2=80=AFAM GOURAV DAS dgourav109 a gmail.com < owner-chemistry**ccl.net> wrote: > > Sent to CCL by: "GOURAV DAS" [dgourav109]~[gmail.com] > Greetings everyone, > > I am trying to optimize an Iridium Complex at the PBE1PBE/6-31G*//LanL2TZ= f > level. But I am getting a syntax error: QPErr --- A syntax error was > detected > in the input line. > LANL2TZ(f). > > Here I am attaching the input file: > > %mem=3D2GB > %nprocshared=3D24 > %chk=3Dir_pbe.chk > # opt pbe1pbe/genecp pseudo=3Dread > > Ir complex opt > > 2 1 > > Ir -11.71958728 8.63536641 4.16366000 > C -11.99750728 9.29836641 2.27012000 > > C H N O 0 > 6-31G(d) > **** > Ir 0 > LANL2TZ(f) > **** > > Ir 0 > LANL2TZ(f) > > > > Kindly suggest what changes I should make in the input file. I would > greatly > appreciate any insights or suggestions regarding this matter. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0000000000009c16e4060b2aa797 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Ir 0
S =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 2.= 3500000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 = =C2=A0 =C2=A0 =C2=A0
S =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 1.58= 20000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2= =A0 =C2=A0 =C2=A0
S =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.50180= 00 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 = =C2=A0 =C2=A0
S =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.2500000 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2= =A0 =C2=A0
S =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.0598000 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0= =C2=A0
P =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 2.7920000 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2= =A0
P =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 1.5410000 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0=
P =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.5100000 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0
= P =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.0980000 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0
P = =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.0290000 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0
D =C2= =A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 1.2400000 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0
D =C2= =A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.4647000 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0
D =C2= =A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.1529000 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0
F =C2= =A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.9380000 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0
****
Ir 0
LANL2

Good luck!
Y= ingbin

On Mon, Nov 27, 2023 at 9:52=E2=80=AFAM GOURAV DAS dgourav1= 09 a gmail.com <owner-chemistry**ccl.net> wrote:

Sent to CCL by: "GOURAV=C2=A0 DAS" [dgourav109]~[gmail.com]
Greetings everyone,

I am trying to optimize an Iridium Complex at the PBE1PBE/6-31G*//LanL2TZf =
level. But I am getting a syntax error: QPErr --- A syntax error was detect= ed
in the input line.
=C2=A0LANL2TZ(f).

Here I am attaching the input file:

%mem=3D2GB
%nprocshared=3D24
%chk=3Dir_pbe.chk
# opt pbe1pbe/genecp pseudo=3Dread

Ir complex opt

2 1

=C2=A0Ir=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-11.71958728= =C2=A0 =C2=A0 8.63536641=C2=A0 =C2=A0 4.16366000
=C2=A0C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -11.99750728= =C2=A0 =C2=A0 9.29836641=C2=A0 =C2=A0 2.27012000

C H N O 0
6-31G(d)
****
Ir 0
LANL2TZ(f)
****

Ir 0
LANL2TZ(f)



Kindly suggest what changes I should make in the input file. I would greatl= y
appreciate any insights or suggestions regarding this matter.



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