CCL:G: External basis set - error - BadBas



 Sent to CCL by: Grant Hill [grant.hill%a%sheffield.ac.uk]
 The basis you are specifying is not in Gaussian format. You could try the
 following (I haven’t tested it):
 Li 0
 S   4   1.00
    1360.306                  0.000844
     204.1193                 0.006491
      46.45243                0.032691
      13.10943                0.119676
 S    1   1.00
       4.189925               1.0
 S    1   1.00
       1.434060               1.0
 S    1   1.00
       0.509171               1.0
 S    1   1.00
       0.203668               1.0
 P   2   1.00
      10.0                    0.150873
       4.0                    0.372952
 P   1   1.00
       1.6                    1.0
 P   1   1.00
       0.3079                 1.0
 D   2   1.00
       8.53815                0.277606
       3.41526                0.785589
 D   1   1.00
       0.6573                 1.0
 ****
 HTH,
 Grant
 > On 29 Sep 2015, at 11:24, Mohan maruthi sena maruthi.sena]~[gmail.com
 <owner-chemistry*ccl.net> wrote:
 >
 > Hi all,
 >             I am trying to use  external basis set for Li atom as mentioned
 in the article, http://pubs.acs.org/doi/abs/10.1021/jp961417n.
 >
 > The input file is as follows:
 > %nprocshared=12
 > %mem=20GB
 > %chk=test.chk
 > # opt b3pw91/gen  geom=connectivity symm=follow
 >
 > optmization
 >
 > 0 1
 >  F                  0.00000000    1.72486459   -0.03772611
 >  F                  1.21837255    0.00000000   -1.25783532
 >  F                 -1.21837255    0.00000000   -1.25783532
 >  F                  0.00000000   -1.72486459   -0.03772611
 >  F                 -1.21900832    0.00000000    1.18238310
 >  F                  1.21900832    0.00000000    1.18238310
 >  Si                 0.00000000    0.00000000   -0.03772611
 >  Li                 0.00000000    0.00000000   -1.53771914
 >  Li                 0.00000000    0.00000000    2.39284425
 >
 >  1 7 1.0
 >  2 7 1.0
 >  3 7 1.0
 >  4 7 1.0
 >  5 7 1.0
 >  6 7 1.0
 >  7
 >  8
 >  9
 >
 > Li 0
 > S   8   1.00
 >    1360.306                  0.000844               0.0               0.0
 0.0              0.0
 >     204.1193                 0.006491               0.0               0.0
 0.0              0.0
 >      46.45243                0.032691               0.0               0.0
 0.0              0.0
 >      13.10943                0.119676               0.0               0.0
 0.0              0.0
 >       4.189925               0.0                    1.0               0.0
 0.0              0.0
 >       1.434060               0.0                    0.0               1.0
 0.0              0.0
 >       0.509171               0.0                    0.0               0.0
 1.0              0.0
 >       0.203668               0.0                    0.0               0.0
 0.0              1.0
 > P   4   1.00
 >      10.0                    0.150873               0.0               0.0
 >       4.0                    0.372952               0.0               0.0
 >       1.6                    0.0                    1.0               0.0
 >       0.3079                 0.0                    0.0               1.0
 > D   3   1.00
 >       8.53815                0.277606               0.0
 >       3.41526                0.785589               0.0
 >       0.6573                 0.0                    1.0
 > ****
 > Si F 0
 > 6-311++G(2df)
 > ****
 >
 >
 > When i run the job, I got the following error"
 >
 > "Integral buffers will be    131072 words long.
 >  Raffenetti 2 integral format.
 >  Two-electron integral symmetry is turned on.
 >    264 basis functions,   454 primitive gaussians,   301 cartesian basis
 functions
 >     37 alpha electrons       37 beta electrons
 >        nuclear repulsion energy       583.9077027939 Hartrees.
 >  IS=    64 IAt=     8 ISR=     1 T=0 IP=      5 IndIP=    121 IndIPD=
 4 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    64 IAt=     8 ISR=     1 T=0 IP=      6 IndIP=    122 IndIPD=
 5 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    64 IAt=     8 ISR=     1 T=0 IP=      7 IndIP=    123 IndIPD=
 6 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    64 IAt=     8 ISR=     1 T=0 IP=      8 IndIP=    124 IndIPD=
 7 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    65 IAt=     8 ISR=     2 T=1 IP=      3 IndIP=    127 IndIPD=
 2 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    65 IAt=     8 ISR=     2 T=1 IP=      4 IndIP=    128 IndIPD=
 3 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    66 IAt=     8 ISR=     3 T=2 IP=      3 IndIP=    131 IndIPD=
 24 C=  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00 NZ=F
 >  IS=    67 IAt=     9 ISR=     1 T=0 IP=      5 IndIP=    136 IndIPD=
 4 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    67 IAt=     9 ISR=     1 T=0 IP=      6 IndIP=    137 IndIPD=
 5 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    67 IAt=     9 ISR=     1 T=0 IP=      7 IndIP=    138 IndIPD=
 6 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    67 IAt=     9 ISR=     1 T=0 IP=      8 IndIP=    139 IndIPD=
 7 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    68 IAt=     9 ISR=     2 T=1 IP=      3 IndIP=    142 IndIPD=
 2 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    68 IAt=     9 ISR=     2 T=1 IP=      4 IndIP=    143 IndIPD=
 3 C=  0.000000D+00  0.000000D+00                             NZ=F
 >  IS=    69 IAt=     9 ISR=     3 T=2 IP=      3 IndIP=    146 IndIPD=
 27 C=  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00 NZ=F
 >  Error in basis set or dimensioning detected by BadBas."
 >
 > Could some one help me to understand this error.
 >
 > Thanks for a reply in advance,
 > Mohan