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Subsections
Charges
CHARGE=int (-c
?)
The charge keyword places a net charge on the system. There is no default charge and therefore the user must set this value through the -c command line argument, the atomic charges in the mol2 file, or through the CHARGE=int keyword.
MULLIKEN
Use Mulliken[] atomic charges for SCRF. The Mulliken charges are always calculated and they are found within the main DivCon output file.
CM1
Use CM1[] atomic charges for SCRF. The CM1 charges are always calculated and they are found within the main DivCon output file.
CM2
Use CM2[] atomic charges for SCRF. The CM2 charges are always calculated and they are found within the main DivCon output file.
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