CCL: Gaussian Input File for LANL2TZ(f) basis set



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.
 >
 >
 >
 > -= This is automatically added to each message by the mailing script =->
 >
 >