forked from qtaim/aimpac
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathbubble.man
108 lines (80 loc) · 4.04 KB
/
bubble.man
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
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
AIMPAC UTILITIES bubble(1)
NAME
Bubble - Finds critical points in del-squared rho.
SYNOPSIS
Bubble dbtfile wfnfile
DESCRIPTION
The program searches the surface of a sphere around the nucleus until
a point is found with the desired curvatures. The location of the
critical point within this region is then found using a Quasi-Newton
method. The program then computes the values of del-squared rho and
Grad rho at the critical points.
ARGUMENTS
dbtfile ( for example "hco2.dbt" )
The dbtfile file contains the necessary information to perform the
search.
wfnfile ( for example "hco2.wfn" )
The wavefunction file contains the basis set and optimized
coefficients from a SCF calculation describing the charge
distribution of that molecule.
FORMAT
The input to BUBBLE is free format with the first seven characters
of each card being ignored by the routine and used by the user
as labels for ease of use. An example of the input is given here.
TITLE: O2 OF HCO2-,(3,-3)CRITICAL POINTS
ATOM#: 2
POINTS: 3
SIGNAT: -3
RANGE: 0.55 0.75
The cards are used as follows;
TITLE: O2 OF HCO2-,(3,-3)CRITICAL POINTS
A 60 character title string.
ATOM #: 2
The atom number of the atom to be searched.
POINTS: 3
The number of critical points to be found.
There are two choices which may be entered in this
card.
1. Enter the number of critical points expected.
2. Enter 0 for a search for an unknown number of
critical points.
The quickest route is to enter the number of critical points that
are expected in the neighbourhood of the searched atom.
The maximum number which can be entered in this card is 19.
If the user has no idea of how many critical points are present
and cannot make an educated guess then entering a 0 in the
card will have the program search for a length of time and
then print out all the points it has found.
SIGNAT: -3
Enter the signature of the desired critical points which may equal
-3, -1, 1, or 3. Only critical points with the indicated signature
will be searched for. In the present version of this program only
one signature can be entered at a time.
RANGE: 0.55 0.75
This card gives the minimum and maximum distances from the nucleus
to be searched. Both of these values must be positive and the
order of the two values in this card is important (the first
number must always be less than the second). The critical
points must lie between these two values so it is important to
have an approximate idea of how far the critical points are from
the nucleus. The length of time required to find the critical
points is proportional to the size of the searching interval. The
raduis of the sphere on which the critical points for a given
quantum shell are found is characteristic for each atom and are
given in R. F. W. Bader: 'Atoms in Molecules-- A Quantum Theory',
p.259, Clarendon Press, Oxford (1990).
Therefore the example shown above specifies a search around the
oxygen atom in the formate anion for three (3,-3) critical points.
The search will be restricted to the volume enclosed by the
radii of 0.55 au and 0.75 au from the oxygen nucleus. As soon
as three distinct (3,-3) critical points are found the program
will stop.
OUTPUT
Bubble generates a file giving the locations and properties of the
critical points found. This file will have the file extension
'.bub'.
EXAMPLE
bubble hco2 hco2
This requests a search for critical points described
in hco2.dbt using the wavefunction hco2.wfn.
Release 0.9 AIMPAC bubble(1)