CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
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BASIC INFO<br />
----------<br />
Generated by:<br />
ADF<br />
Periodicity:<br />
0<br />
Spin unrestricted:<br />
.false.<br />
Nuclear repulsion energy (au/atom):<br />
2.696727236672644<br />
Number <strong>of</strong> electrons<br />
10<br />
GEOMETRY<br />
--------<br />
Number <strong>of</strong> atoms<br />
5<br />
Atomic positions (au)<br />
0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br />
1.1849716639362E+00 1.1849716639362E+00 1.1849716639362E+00<br />
-1.1849716639362E+00-1.1849716639362E+00 1.1849716639362E+00<br />
1.1849716639362E+00-1.1849716639362E+00-1.1849716639362E+00<br />
-1.1849716639362E+00 1.1849716639362E+00-1.1849716639362E+00<br />
Atomic numbers for each atom<br />
6 1 1 1 1<br />
Valence charges for each atom<br />
6.0000000000000E+00 1.0000000000000E+00 1.0000000000000E+00 1.0000000000000E+00<br />
1.0000000000000E+00<br />
BASIS SET<br />
---------<br />
Number <strong>of</strong> STO centres<br />
5<br />
Position <strong>of</strong> each centre (au)<br />
0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br />
1.1849716639362E+00 1.1849716639362E+00 1.1849716639362E+00<br />
-1.1849716639362E+00-1.1849716639362E+00 1.1849716639362E+00<br />
1.1849716639362E+00-1.1849716639362E+00-1.1849716639362E+00<br />
-1.1849716639362E+00 1.1849716639362E+00-1.1849716639362E+00<br />
Number <strong>of</strong> shells<br />
51<br />
Sequence number <strong>of</strong> first shell on each centre<br />
1 16 25 34 43<br />
Code for shell types (s/sp/p/d/f/g 1/2/3/4/5/6)<br />
1 1 1 1 1 1 1 3<br />
3 3 3 4 4 5 5 1<br />
1 1 1 1 3 3 4 4<br />
1 1 1 1 1 3 3 4<br />
4 1 1 1 1 1 3 3<br />
4 4 1 1 1 1 1 3<br />
3 4 4<br />
Order <strong>of</strong> radial prefactor r in each shell<br />
0 0 0 1 1 1 1 0<br />
0 0 0 0 0 0 0 0<br />
0 0 0 0 0 0 0 0<br />
0 0 0 0 0 0 0 0<br />
0 0 0 0 0 0 0 0<br />
0 0 0 0 0 0 0 0<br />
0 0 0<br />
Exponent in each STO shell<br />
1.1400000000000E+01 6.6000000000000E+00 4.8500000000000E+00 5.9000000000000E+00<br />
2.5500000000000E+00 1.6500000000000E+00 1.1600000000000E+00 5.1500000000000E+00<br />
2.4000000000000E+00 1.3000000000000E+00 7.8000000000000E-01 2.5000000000000E+00<br />
1.5000000000000E+00 4.0000000000000E+00 2.0000000000000E+00 3.3000000000000E+00<br />
2.0000000000000E+00 1.4000000000000E+00 1.0000000000000E+00 7.1000000000000E-01<br />
2.0000000000000E+00 1.0000000000000E+00 2.5000000000000E+00 1.5000000000000E+00<br />
86