Thomas
thomaspijper@hotmail.com
It would've been handier if you attached your input, output, and BASIS.LIB files to a message so I could try to recreate your problem. Judging from what you've have posted though, it seems that the problem is that Firefly cannot find BASIS.LIB (as the error message already suggested). The syntax of your input file as well as the structure of BASIS.LIB seem fine. Here are two suggestions:
1- You write that you make the input files on Windows, but do you also run the calculations in Windows? When using Linux, it is important that BASIS.LIB is written in uppercase (so, not as 'basis.lib'), otherwise Firefly cannot locate the file.
2- Are you sure that the file is called BASIS.LIB and not BASIS.LIB.TXT or something similar? By default, Windows hides known file extensions, so in explorer you might not see the real extension.
Kind regards,
Thom
On Tue Feb 14 '12 4:18pm, kaushik hatua wrote
---------------------------------------------
>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/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/portalhttp://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
>
>
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