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Option potential

This option collects all possible quantities related to the electrostatic field created by the molecular charge distribution. This includes the following suboptions:

list of suboptions :
pot          - electrostatic potential
fld          - electrostatic field
fldgrd       - electrostatic field gradient
shld         - diamagnetic shielding
file         - file reference
*            - quit


The meaning of the four suboptions pot, fld, fldgrd and shld will probably present no problems to you. For each of them, however, you will have to specify at which point(s) this property should be calculated. This is accomplished by one or more data groups $points in file control. After you chose one or more of the above options, you will therefore reach the next submenu which deals with the specification of these data groups:

there are     1 data groups $points
manipulate data group(s) $points
a             - add another data group
m <integer>   - modify <integer>th data group
m all         - modify all data groups
d <integer>   - delete <integer>th data group
d all         - delete all data groups
off <integer> - switch off <integer>th data group
off all       - switch off all data groups
on <integer>  - switch on <integer>th data group
on all        - switch on all data groups
s             - scan through data groups
*             - quit


The first line informs you how many of these data groups already exist in your control file. Each of these data groups may consist of several points at which the properties will be calculated. You may now create new data groups, delete old ones or simply switch on or off individual data groups (without deleting them from control). The number of different data groups $points as well as the number of points in each of them are not limited. However, if you use many points, you should consider specifying them in a separate file. This is most easily done using option file in the potential menu. This option will create a file for your data groups $points and will write a reference of this file to file control.


next up previous contents index
Next: Option cowan-griffin Up: Properties Previous: Option moments   Contents   Index
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