Subject: g94 format / basis set/ ECP problem

From: Dave Price <[email-masked]>
Date: Wed, 22 Jul 1998 13:36:45 +0100

Dear Colleagues,
            I am trying to run some calculations with g94 on
some uranium compounds
and as a test I am running UO2_2+ with a basis set and ECP
>from W. Kuechle
Diplomarbeit (reformatted by me correctly I hope).  But I am
getting a error-

 Isotopes: U-238,O-16,O-16
 Standard basis: 6-31+G(d) (6D, 7F)
  WANTED A FLOATING POINT NUMBER AS INPUT.
  FOUND AN END-OF-LINE FOR INPUT.
 17.25477      0.001398
                       ?
 Error termination via Lnk1e in /usr/software/g94/l301.exe.
 Job cpu time:  0 days  0 hours  0 minutes  1.4 seconds.
 File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0
Chk=    1 Scr=    1

While the input file is-

$ RunGauss
%Chk=UO2_gaussian
# IOP1 = NoAssem MP4/6-31+G* ExtraBasis pseudo=read Test
Opt=FP
# OptCyc=50 SCF=Direct SCFCyc=500

UO2 trial with relativistic ECPs and basis set

2 3
  U
  O    1      r2
  O    1      r3        2      a3

  r2        2.100000
  r3        2.100000
  a3      180.000000

U 0
S    4   1.000
12.125253     0.021921
7.161545     -0.225160
4.774836      0.560299
2.011693     -1.071209
S    1   1.000
0.586852      1.000000
S    1   1.000
0.279115      1.000000
S    1   1.000
0.063372      1.000000
S    1   1.000
0.025611      1.000000
SP   4   1.000
17.25477      0.001398
7.735356     -0.033346
5.155878      0.110578
2.241670      0.032130
SP   1   1.000
0.581858      1.000000
SP   1   1.000
0.267908      1.000000
SP   1   1.000
0.083442      1.000000
SP   1   1.000
0.032130      1.000000
D   3   1.000
4.841070      0.005731
2.160162     -0.057236
0.575630      0.238828
D   1   1.000
0.278136      1.000000
0.124879      1.000000
D   1   1.000
0.051548      1.000000
F   3   1.000
2.436441      0.355011
1.144682      0.400846
0.529693      0.304679
F   1   1.000
0.240596      1.000000
F   1   1.000
0.101867      1.000000
G   1   1.000
1.18          1.000000
G   1   1.000
0.42          1.000000
****

U 0
ECP78 4 78
l = 0
3
0   4.063653  112.920103
0   1.883995   15.647500
0   0.886567   -3.689971
l = 1
3
0   3.986181  118.758016
0   2.000160   15.077228
0   0.960841    0.556720
l = 2
3
0   4.147972   60.855892
0   2.234563   29.280047
0   0.913695    4.998029
l = 3
3
0   3.998938   49.924035
0   1.998840  -24.674042
0   0.995641    1.389480
l = 4
2
0   3.817422  -36.040977
0   0.262501   -0.090511

--
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Dr. David W. Price,       Tel: +44 (0)118 9875123  extn 7415
Department of Chemistry,  Fax: +44 (0)118 9316331
University of Reading,    mailto:[email-masked]
Whiteknights,
READING                http://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html
RG6 6AD
U.K.

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