CCL: Gaussian Input File for LANL2TZ(f) basis set
- From: Yingbin Ge <yingbin.ge],[gmail.com>
- Subject: CCL: Gaussian Input File for LANL2TZ(f) basis set
- Date: Mon, 27 Nov 2023 15:27:58 -0800
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 AM 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*//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.
>
>
>
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>
>