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
