Subject: Re: CCL:EPR-3 basis set98

From: [email-masked] (Cust. Service Doug)
Date: Wed, 11 Jul 2001 14:48:42 -0400 (EDT)

Dr. Fau,

   Here are the EPR-III basis sets in G98 input format.

-N 0
 S    5 1.00
  0.2327485700D+05  0.2200000000D-03
  0.3468183000D+04  0.1700000000D-02
  0.7779884300D+03  0.9030000000D-02
  0.2157197600D+03  0.3797000000D-01
  0.6807803100D+02  0.1268200000D+00
 S    1 1.00
  0.2342439700D+02  0.1000000000D+01
 S    1 1.00
  0.8669376600D+01  0.1000000000D+01
 S    1 1.00
  0.3421753300D+01  0.1000000000D+01
 S    1 1.00
  0.9312565200D+00  0.1000000000D+01
 S    1 1.00
  0.3465688600D+00  0.1000000000D+01
 S    1 1.00
  0.1331153000D+00  0.1000000000D+01
 S    1 1.00
  0.4517000000D-01  0.1000000000D+01
 P    4 1.00
  0.8720500000D+02  0.8156000000D-02
  0.2047800000D+02  0.6064200000D-01
  0.6346300000D+01  0.2623890000D+00
  0.2262400000D+01  0.7657020000D+00
 P    1 1.00
  0.8619000000D+00  0.1000000000D+01
 P    1 1.00
  0.3297800000D+00  0.1000000000D+01
 P    1 1.00
  0.1220500000D+00  0.1000000000D+01
 P    1 1.00
  0.4517000000D-01  0.1000000000D+01
 D    1 1.00
  0.1654000000D+01  0.1000000000D+01
 D    1 1.00
  0.4690000000D+00  0.1000000000D+01
 F    1 1.00
  0.1000000000D+01  0.1000000000D+01
 ****
-B 0
 S    5 1.00
  0.1062488800D+05  0.2430000000D-03
  0.1587956300D+04  0.1911000000D-02
  0.3579583100D+03  0.1010000000D-01
  0.9926325900D+02  0.4217000000D-01
  0.3147135600D+02  0.1362900000D+00
 S    1 1.00
  0.1092100300D+02  0.1000000000D+01
 S    1 1.00
  0.4070193500D+01  0.1000000000D+01
 S    1 1.00
  0.1617559900D+01  0.1000000000D+01
 S    1 1.00
  0.4272082500D+00  0.1000000000D+01
 S    1 1.00
  0.1663522000D+00  0.1000000000D+01
 S    1 1.00
  0.6656824000D-01  0.1000000000D+01
 P    4 1.00
  0.3999900000D+02  0.2090000000D-02
  0.9340600000D+01  0.1621000000D-01
  0.2835800000D+01  0.6539000000D-01
  0.9911500000D+00  0.1942300000D+00
 P    1 1.00
  0.3760000000D+00  0.1000000000D+01
 P    1 1.00
  0.1458100000D+00  0.1000000000D+01
 P    1 1.00
  0.5609400000D-01  0.1000000000D+01
 D    1 1.00
  0.6610000000D+00  0.1000000000D+01
 D    1 1.00
  0.1990000000D+00  0.1000000000D+01
****
-O 0
 S    5 1.00
  0.3066450300D+05  0.2200000000D-03
  0.4573201400D+04  0.1680000000D-02
  0.1029552400D+04  0.8910000000D-02
  0.2859047400D+03  0.3750000000D-01
  0.9036965300D+02  0.1253800000D+00
 S    1 1.00
  0.3121957800D+02  0.1000000000D+01
 S    1 1.00
  0.1160776600D+02  0.1000000000D+01
 S    1 1.00
  0.4592759500D+01  0.1000000000D+01
 S    1 1.00
  0.1271171600D+01  0.1000000000D+01
 S    1 1.00
  0.4721401700D+00  0.1000000000D+01
 S    1 1.00
  0.1789653400D+00  0.1000000000D+01
 S    1 1.00
  0.5302000000D-01  0.1000000000D+01
 P    4 1.00
  0.1115400000D+03  0.2440000000D-02
  0.2620600000D+02  0.1890000000D-01
  0.8155600000D+01  0.8029000000D-01
  0.2919600000D+01  0.2216200000D+00
 P    1 1.00
  0.1104700000D+01  0.1000000000D+01
 P    1 1.00
  0.4136800000D+00  0.1000000000D+01
 P    1 1.00
  0.1481000000D+00  0.1000000000D+01
 P    1 1.00
  0.5302000000D-01  0.1000000000D+01
 D    1 1.00
  0.2314000000D+01  0.1000000000D+01
 D    1 1.00
  0.6450000000D+00  0.1000000000D+01
 F    1 1.00
  0.1400000000D+01  0.1000000000D+01
 ****

> 
> Dear CCLers,
> 
> I would like to do some calculations with the
> EPR-3 basis set, but I did not find the actual
> contraction coefficients (except for H and C).
> I tried the Gaussian Basis Set Order Form
> and mailed Prof. Barone, but he didn't answer
> (maybe he's on vacation ...).
> 
> I'd be grateful for any pointer to the EPR-3 basis
> sets for B, N and O. Alternatively, I know that
> G98, Rev. A9 has the basis set available, so I
> wondered if somebody would be kind enough
> to forward the basis set. The following input should
> do the trick...
> 
> Yours,
>       Stefan
> 
> # scf/EPR-3 gfinput
> 
> 0 1
> n
> b 1,1.2
> o 2,1.1 1,179.
> ______________________________________________________________________
> Dr. Stefan Fau                    |      [email-masked]
> Quantum Theory Project     |     (352) 392-6714
> University of Florida
> Gainesville, FL 32611-8435
> 
> 
> 
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> 
> 
> 

-- 

  Douglas J. Fox
  Technical Support
  Gaussian, Inc.
  [email-masked]