1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
|
<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Strict//EN"
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en">
<head>
<title>GAMGI Keywords: Orbital</title>
<link rel="icon" type="image/png" href="../icon/gamgi16.png"/>
<link rel="stylesheet" type="text/css" href="../css/base.css"/>
<link rel="stylesheet" type="text/css" href="../css/board.css"/>
</head>
<body>
<div class="board">
<div>Orbital</div><div> </div>
</div>
<div class="contents">
Only the low-level engine infra-structure of orbital objects is implemented
so far. The goal is to describe: 1) simple hydrogen-like orbitals, s, p, d, f, etc.,
and its hybridisations, sp, sp2, sp3, etc.; 2) complex representations of the
electronic clouds surrounding the nucleus, commonly provided by combinations of
Gaussian, Slater and plane wave analytic functions; 3) combinations of numerical
functions usually described by spline line coefficients; 4) pseudo-potentials
electronic descriptions. The main difficulty with orbitals is to collect the data
from files with completely different formats, provided by Gaussian, ADF, DSolid,
Plana, etc. and build a common way to handle all this information. This problem
must be correlated with the way GAMGI handles input/output data. Orbitals can
own text objects, so for example the name of the orbital can be attached to it.
</div>
<div id="bottom">
<a href="../index.shtml">Home</a>
</div>
</body>
</html>
|
