Open awvwgk opened 2 years ago
Add support for the CSO damping scheme proposed in https://pubs.acs.org/doi/10.1021/acs.jctc.5b00400.
Four parameter form
$$E\text{disp} = - \sum\text{AB}\left(s_6 + \frac{a1}{1+\exp[R\text{AB} - a_2 R_0^\text{AB}]}\right)\times \frac{C6}{R^6\text{AB} + (a_3 R_0^\text{AB} + a_4)^6}$$
One parameter form
$$E\text{disp} = - \sum\text{AB}\left(s_6 + \frac{a1}{1+\exp[R\text{AB} - 2.5 R_0^\text{AB}]}\right)\times \frac{C6}{R^6\text{AB} + (2.5^2)^6}$$
Published parameters
Potential issues:
Add support for the CSO damping scheme proposed in https://pubs.acs.org/doi/10.1021/acs.jctc.5b00400.
Four parameter form
$$E\text{disp} = - \sum\text{AB}\left(s_6 + \frac{a1}{1+\exp[R\text{AB} - a_2 R_0^\text{AB}]}\right)\times \frac{C6}{R^6\text{AB} + (a_3 R_0^\text{AB} + a_4)^6}$$
One parameter form
$$E\text{disp} = - \sum\text{AB}\left(s_6 + \frac{a1}{1+\exp[R\text{AB} - 2.5 R_0^\text{AB}]}\right)\times \frac{C6}{R^6\text{AB} + (2.5^2)^6}$$
Published parameters
Potential issues: