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