| OXYGENS |
|
| OXYGENS {integer} {integer} ..
|
| Specify indexes of atoms building the coordination variable.
|
| This required keyword expects a list of integers |
| HYDROGENS |
|
| HYDROGENS {integer} {integer} ..
|
| Specify indexes of atoms building the coordination variable.
|
| This required keyword expects a list of integers |
| ROO |
|
| ROO {real}
|
| Specify the ROO parameter in the coordination function.
|
| This optional keyword expects a real. Default value: 3.0000000000000000E+00
|
| variants: R_OO |
| PNO |
|
| pNO {integer}
|
| Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
|
| This optional keyword expects an integer. Default value: 6
|
| variants: EXPON_NUMERATORA |
| QNO |
|
| qNO {integer}
|
| Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
|
| This optional keyword expects an integer. Default value: 12
|
| variants: EXPON_DENOMINATORA |
| ROH |
|
| ROH {real}
|
| Specify the ROH parameter in the coordination function.
|
| This optional keyword expects a real. Default value: 3.0000000000000000E+00
|
| variants: R_OH |
| PNH |
|
| pNH {integer}
|
| Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
|
| This optional keyword expects an integer. Default value: 6
|
| variants: EXPON_NUMERATORB |
| QNH |
|
| qNH {integer}
|
| Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
|
| This optional keyword expects an integer. Default value: 12
|
| variants: EXPON_DENOMINATORB |
| NH |
|
| NH {real}
|
| Specify the NH parameter in the hydronium function.
|
| This optional keyword expects a real. Default value: 3.0000000000000000E+00
|
| variants: NHTEST |
| P |
|
| p {integer}
|
| Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
|
| This optional keyword expects an integer. Default value: 8
|
| variants: EXPON_NUMERATOR |
| Q |
|
| q {integer}
|
| Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
|
| This optional keyword expects an integer. Default value: 16
|
| variants: EXPON_DENOMINATOR |
| LAMBDA |
|
| LAMBDA {real}
|
| Specify the LAMBDA parameter in the hydronium function.
|
| This optional keyword expects a real. Default value: 1.0000000000000000E+01
|
| variants: LAMBDA |