CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
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0.125203784849961E-01<br />
0.130424628552784E-01<br />
:<br />
:<br />
0.000000000000000E+00<br />
0.000000000000000E+00<br />
0.000000000000000E+00<br />
0.000000000000000E+00<br />
7.8.5 dwfn.data file specification<br />
The dwfn.data file contains molecular dimer orbitals represented numerically on a radial grid. An<br />
example is shown below (given in full in <strong>CASINO</strong>/examples/numerical dimer/o2:<br />
Tabulated dimer wave functions in real space<br />
O2 R=2.283<br />
Nuclei-Nuclei distance<br />
2.283<br />
Atomic numbers<br />
8 8<br />
Total number <strong>of</strong> orbitals<br />
9<br />
Number up/downspin electrons, determinants<br />
9 7 12<br />
States<br />
1 1 0 0<br />
2 2 0 0<br />
3 3 0 0<br />
4 4 0 0<br />
:<br />
:<br />
4 4 0 0<br />
5 5 0 0<br />
6 8 1 -1<br />
7 8 1 1<br />
Grid, niXmu<br />
169 193<br />
0.186999562713678E-01 0.221327072304881E-01<br />
Orbital number 1 (sigma g)<br />
0.860779272842285E+01<br />
0.859406979250750E+01<br />
0.855304113006462E+01<br />
0.848512471670455E+01<br />
:<br />
:<br />
0.833254905465229E-32<br />
0.556321049814705E-32<br />
0.389883298880131E-32<br />
0.334392266810106E-32<br />
Orbital number 2 (sigma u)<br />
-0.860882690581978E+01<br />
-0.859510169013196E+01<br />
-0.855406620855265E+01<br />
-0.848613849691955E+01<br />
-0.839200713356398E+01<br />
etc. etc.<br />
7.8.6 stowfn.data file specification<br />
The stowfn.data file contains Slater-type orbitals for atoms, molecules, polymers, slabs or solids. An<br />
example is shown here:<br />
CH4 molecule<br />
85