CCL:G: G03 Input- Syntax error
- From: "Ol Ga" <eurisco1#%#pochta.ru>
- Subject: CCL:G: G03 Input- Syntax error
- Date: Mon, 14 Jul 2008 12:21:02 -0400
Sent to CCL by: "Ol Ga" [eurisco1*pochta.ru]
Dear Marc Walter!
Correct input in Your case is test job 356 from Gaussian tests. As you can see
below You need delete blank lines and type in the end of job
description of pseudopotentials and atoms.
#p b3pw91/gen pseudo=read fopt freq
Gaussian Test Job 357 (Part 2):
PbCl4 LANL2+SHC with f functions
0,1
Pb
Cl,1,R
Cl,1,R,2,T
Cl,1,R,2,T,3,T,1
Cl,1,R,2,T,3,T,-1
R=2.32946251
T=109.47122063
Pb 0
LANL2DZ
f 1 1.0
0.3 1.0
****
Cl 0
SHC
f 1 1.0
0.6 1.0
****
Pb 0
LANL2DZ
Cl 0
SHC
----- Original Message -----
> From: "Marc Walter mdwalter],[email.unc.edu"
<owner-chemistry*o*ccl.net>
To: "Ga, Ol " <eurisco1*o*pochta.ru>
Sent: Monday, July 14, 2008 6:16 AM
Subject: CCL:G: G03 Input- Syntax error
>
>
> Sent to CCL by: Marc Walter [mdwalter|-|email.unc.edu]
> Dear CCLers,
>
> I try to calculate an organo-iron complex using Gaussian03 using the
> following input. However, even after several modification the only
> message I received was "A SYNTAX ERROR WAS DETECTED IN THE INPUT
LINE".
> I also changed the basis set and pseudopotentials for Fe
> to LANL2DZ, but no improvement.
>
> Thanks in advance and your input is very much appreciated.
>
> Best regards,
>
> Marc Walter
>
>
>
>
> #b3pw91/GEN PSEUDO=Read fopt freq Population=NBO
>
> nitrido
>
> 0 1
> H 3.83027 1.18317 -3.86103
> H 2.86693 -1.00923 -3.79748
> ... more coordinates
> H 1.52680 1.90455 3.68402
> H -2.84537 -0.27327 4.02218
>
> C H N
> 6-31G(d,p)
> ****
>
> FE 0
> S 3 1.00
> 20.5130280 0.2347140
> 9.7767920 -0.8775270
> 4.5735990 -0.3416360
> S 1 1.00
> 1.9499100 1.0000000
> S 1 1.00
> 0.7664880 1.0000000
> S 1 1.00
> 0.1007980 1.0000000
> S 1 1.00
> 0.0375160 1.0000000
> S 1 1.00
> 0.0100000 1.0000000
> P 2 1.00
> 63.1253260 0.0271470
> 11.6568550 -1.0118750
> P 2 1.00
> 5.1786610 0.2151680
> 2.0355320 0.8250950
> P 1 1.00
> 0.7088180 1.0000000
> P 1 1.00
> 0.1101680 1.0000000
> P 1 1.00
> 0.0294440 1.0000000
> D 4 1.00
> 33.6667900 0.0365290
> 10.2356950 0.1828250
> 3.4664880 0.4370690
> 1.1272960 0.5751780
> D 1 1.00
> 0.3082470 1.0000000
> D 1 1.00
> 0.0800000 1.0000000
> F 1 1.00
> 2.0000000 1.0000000
> ****
>
> FE 0
> FE-ECP 3 10
> F POTENTIAL
> 1
> 2 1.000000000 0.000000000
> S-F POTENTIAL
> 2
> 2 20.930000000 253.749588000
> 2 9.445000000 37.922845000
> P-F POTENTIAL
> 2
> 2 21.760000000 161.036812000
> 2 9.178000000 27.651298000
> D-F POTENTIAL
> 2
> 2 25.900000000 -24.431276000
> 2 8.835000000 -1.434251000
> ****