multicharge - Man Page

multicharge [options] input

Electronegativity equilibration model for atomic partial charges.

-i,  -input,  --input format

Hint for the format of the input file

-c,  -charge,  --charge value

Provide the molecular charge

-j,  -json,  --json

Provide output in JSON format to the file 'multicharge.json'

-g,  -grad,  --grad

Evaluate molecular gradient and virial

-v,  -version,  --version

Print program version and exit

-h,  -help,  --help

Show this help message