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Point charges in Molcas (Read 2237 times)
Gerrit-Jan Linker
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Point charges in Molcas
11.09.10 at 22:45:14
 
Point charges in Molcas
 
To use point charges in Molcas you need to specify additional input for the SEWARD program.
 
Add the keyword XFIELD and on the next line enter the number of point charges you wish to use.
 
Then give on the subsequent lines the x,y,z coordinates, the charge and the x,y,z component of the dipole.
 
Example
 
XFIELD
1
 1. 1. 1.  -1.0 0. 0. 0.
 
This will add one point charge at 1,1,1 with a charge of -1 with no dipole.
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Gerrit-Jan Linker
Linker IT Software
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