Example: Calcium

An example may serve to illustrate the format of a Create data file for Ca (DZ, note that compared to the old basis II an extra 3D polarization function is added) (empty records inside and between the various sections are meaningless and ignored):

Calcium (II, 2p frozen)
 
BASIS
1S  15.8
2S   6.9
2P   8.1

3S   2.6
3S   3.9
3P   2.1
3P   3.4
4S   0.8
4S   1.35
4P   1.06

3D   2.000
END
 
CORE    2  1  0  0
 1S  24.40
 1S  18.25
 2S   7.40
 2S   4.85
 3S   4.00
 3S   2.55
 4S   0.70
 4S   1.05
 4S   1.65
 2P  10.85
 2P   6.45
 3P   1.85
 3P   2.70
 3P   4.00
END

DESCRIPTION
  0.2076143E+00  0.7975138E+00 -0.7426673E-04  0.1302616E-03 -0.6095738E-04
  0.1508446E-04  0.1549420E-06 -0.2503155E-07 -0.1843317E-05
  0.8487466E-01 -0.4505954E+00  0.1009184E+01  0.9627952E-01 -0.3093986E-01
  0.1678301E-01 -0.2381843E-02  0.6270439E-02 -0.8899688E-02
  0.3454503E+00  0.6922138E+00 -0.1610756E-02  0.5640782E-02 -0.5674517E-02
 
0/
END
 
FIT
 1S  31.80
 2S  29.37
 3S  25.15
 4S  21.06
 4S  13.99
 5S  11.64
 5S   8.05
 6S   6.69
 6S   4.76
 6S   3.39
 7S   2.82
 7S   2.06
 7S   1.50
 2P  24.10
 3P  14.78
 4P   9.29
 5P   5.98
 6P   3.94
 6P   2.24
 7P   1.50
 3D  16.20
 4D  10.47
 5D   6.91
 6D   4.65
 6D   2.70
 7D   1.85
 4F   7.00
 5F   4.00
  5G   3.50
END
 
FITCOEFFICIENTS
   .567497268648811470E+02  -.452377281899367176E+03   .326145159087736033E+03
   .337765644703942453E+05   .131300324467109522E+04  -.704903218559526340E+04
   .755210587728052587E+03   .281241738156731174E+03   .864928185630532020E+01
  -.230025056878739281E+00   .366639011114029689E-01   .905663001010961841E-03
   .160080832168547530E-04   .000000000000000000E+00   .000000000000000000E+00
/
END