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FATAL ERROR OPENING FILE BASIS.LIB

kaushik hatua
kaushikchemhatua@gmail.com

Hi All
I want to use ACCT basis set so why i download the desired basis set and the make the input by specifying $GBASIS=ACCT EXTFIL=.T. and put the BASIS.LIB in the same working directory where the input file reside.
but i got the following error

THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
FATAL ERROR OPENING FILE BASIS.LIB

i use windows along with batmaker to create bat file for many jobs.
following is the input file

INPUT CARD> $SYSTEM MWORDS=100 $END
INPUT CARD> $CONTRL SCFTYP=RHF $END
INPUT CARD> $CONTRL MAXIT=130 $END
INPUT CARD> $CONTRL ICHARG=2 MULT=1 $END
INPUT CARD> $CONTRL RUNTYP=FField MPLEVL=4 $END
INPUT CARD> $FFCALC IAXIS=1 EFIELD=0.003 $END
INPUT CARD> $BASIS GBASIS=ACCT EXTFIL=.T. $END
INPUT CARD> $DATA

and basis set is given as below

!
! Useage with PC-Gamess: http://classic.chem.msu.su/gran/gamess/
! $BASIS EXTFIL=.T. GBASIS=acct $END
!
! H-Kr aug-cc-pVTZ (except K Ca; Sc-Zn are ACCT Douglas-Kroll)
! EMSL Basis Set Exchange Library 5/25/07 1:59 AM
! http://gnode2.pnl.gov/bse/portal
!
! Original basis sets:
!
! Elements References
! -------- ----------
! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
! Li - Be: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! B - F : R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
! 6769 (1992).
! Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
! Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr.,
! J. Chem. Phys., 110, 7667 (1999).
!
! Original exponents recontracted: W.A. de Jong, R.J. Harrison and D.A. Dixon,
! J. Chem. Phys. 114, 48 (2001).
! Sc - Zn: (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] N.B. Balabanov and K.A.
! Peterson, J. Chem. Phys.,
! 123, 064107 (2005)
!
!
! Elements References
! -------- ----------
! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
!
!
$DATA
H acct
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000
S 1
1 0.0252600 1.0000000
P 1
1 0.1020000 1.0000000
D 1
1 0.2470000 1.0000000

He acct
S 4
1 234.0000000 0.0025870
2 35.1600000 0.0195330
3 7.9890000 0.0909980
4 2.2120000 0.2720500
S 1
1 0.6669000 1.0000000
S 1
1 0.2089000 1.0000000
P 1
1 3.0440000 1.0000000
P 1
1 0.7580000 1.0000000
D 1
1 1.9650000 1.0000000
S 1
1 0.0513800 1.0000000
P 1
1 0.1993000 1.0000000
D 1
1 0.4592000 1.0000000

Li acct
S 9
1 5988.0000000 0.0001330
2 898.9000000 0.0010250
3 205.9000000 0.0052720
4 59.2400000 0.0209290
5 19.8700000 0.0663400
6 7.4060000 0.1657750
7 2.9300000 0.3150380
8 1.1890000 0.3935230
9 0.4798000 0.1908700
S 9
1 5988.0000000 -0.0000210
2 898.9000000 -0.0001610
3 205.9000000 -0.0008200
4 59.2400000 -0.0033260
5 19.8700000 -0.0105190
6 7.4060000 -0.0280970
7 2.9300000 -0.0559360
8 1.1890000 -0.0992370
9 0.4798000 -0.1121890
S 1
1 0.0750900 1.0000000
S 1
1 0.0283200 1.0000000
P 3
1 3.2660000 0.0086300
2 0.6511000 0.0475380
3 0.1696000 0.2097720
P 1
1 0.0557800 1.0000000
P 1
1 0.0205000 1.0000000
D 1
1 0.1874000 1.0000000
D 1
1 0.0801000 1.0000000
F 1
1 0.1829000 1.0000000
S 1
1 0.0076000 1.0000000
P 1
1 0.0091000 1.0000000
D 1
1 0.0371000 1.0000000
F 1
1 0.0816000 1.0000000

Be acct
S 9
1 6863.0000000 0.0002360
2 1030.0000000 0.0018260
3 234.7000000 0.0094520
4 66.5600000 0.0379570
5 21.6900000 0.1199650
6 7.7340000 0.2821620
7 2.9160000 0.4274040
8 1.1300000 0.2662780
9 0.1101000 -0.0072750
S 9
1 6863.0000000 -0.0000430
2 1030.0000000 -0.0003330
3 234.7000000 -0.0017360
4 66.5600000 -0.0070120
5 21.6900000 -0.0231260
6 7.7340000 -0.0581380
7 2.9160000 -0.1145560
8 1.1300000 -0.1359080
9 0.1101000 0.5774410
S 1
1 0.2577000 1.0000000
S 1
1 0.0440900 1.0000000
P 3
1 7.4360000 0.0107360
2 1.5770000 0.0628540
3 0.4352000 0.2481800
P 1
1 0.1438000 1.0000000
P 1
1 0.0499400 1.0000000
D 1
1 0.3480000 1.0000000
D 1
1 0.1803000 1.0000000
F 1
1 0.3250000 1.0000000
S 1
1 0.0150300 1.0000000
P 1
1 0.0070600 1.0000000
D 1
1 0.0654000 1.0000000
F 1
1 0.1533000 1.0000000

B acct
S 8
1 5473.0000000 0.0005550
2 820.9000000 0.0042910
3 186.8000000 0.0219490
4 52.8300000 0.0844410
5 17.0800000 0.2385570
6 5.9990000 0.4350720
7 2.2080000 0.3419550
8 0.2415000 -0.0095450
S 8
1 5473.0000000 -0.0001120
2 820.9000000 -0.0008680
3 186.8000000 -0.0044840
4 52.8300000 -0.0176830
5 17.0800000 -0.0536390
6 5.9990000 -0.1190050
7 2.2080000 -0.1658240
8 0.2415000 0.5959810
S 1
1 0.5879000 1.0000000
S 1
1 0.0861000 1.0000000
P 3
1 12.0500000 0.0131180
2 2.6130000 0.0798960
3 0.7475000 0.2772750
P 1
1 0.2385000 1.0000000
P 1
1 0.0769800 1.0000000
D 1
1 0.6610000 1.0000000
D 1
1 0.1990000 1.0000000
F 1
1 0.4900000 1.0000000
S 1
1 0.0291400 1.0000000
P 1
1 0.0209600 1.0000000
D 1
1 0.0604000 1.0000000
F 1
1 0.1630000 1.0000000

C acct
S 8
1 8236.0000000 0.0005310
2 1235.0000000 0.0041080
3 280.8000000 0.0210870
4 79.2700000 0.0818530
5 25.5900000 0.2348170
6 8.9970000 0.4344010
7 3.3190000 0.3461290
8 0.3643000 -0.0089830
S 8
1 8236.0000000 -0.0001130
2 1235.0000000 -0.0008780
3 280.8000000 -0.0045400
4 79.2700000 -0.0181330
5 25.5900000 -0.0557600
6 8.9970000 -0.1268950
7 3.3190000 -0.1703520
8 0.3643000 0.5986840
S 1
1 0.9059000 1.0000000
S 1
1 0.1285000 1.0000000
P 3
1 18.7100000 0.0140310
2 4.1330000 0.0868660
3 1.2000000 0.2902160
P 1
1 0.3827000 1.0000000
P 1
1 0.1209000 1.0000000
D 1
1 1.0970000 1.0000000
D 1
1 0.3180000 1.0000000
F 1
1 0.7610000 1.0000000
S 1
1 0.0440200 1.0000000
P 1
1 0.0356900 1.0000000
D 1
1 0.1000000 1.0000000
F 1
1 0.2680000 1.0000000

[ This message was edited on Tue Feb 14 '12 at 4:18pm by the author ]

Tue Feb 14 '12 4:18pm

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