C..13 CS2: Colle-Salvetti correlation functional

R. Colle and O. Salvetti, Theor. Chim. Acta 37, 329 (1974); C. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37, 785(1988)

CS2 is defined through

$\displaystyle K$ $\textstyle =$ $\displaystyle -a \left({
\rho+2b\rho^{-5/3}
\left[
\rho_\alpha t_{\alpha} + \rh...
...ta t_{\beta}
-\rho t_W
\right]
e^{-c\rho^{-1/3}}
\over 1+d \rho^{-1/3}
}\right)$ (71)

where
$\displaystyle t_{\alpha}$ $\textstyle =$ $\displaystyle \frac{\tau_\alpha}{2}-\frac{\upsilon_\alpha}{8}$ (72)
$\displaystyle t_{\beta}$ $\textstyle =$ $\displaystyle \frac{\tau_\beta}{2}-\frac{\upsilon_\beta}{8}$ (73)
$\displaystyle t_{W}$ $\textstyle =$ $\displaystyle {1\over 8} {\sigma \over \rho} - {1\over 2} \upsilon$ (74)

and the constants are $a=0.04918, b=0.132, c=0.2533, d=0.349$.

molpro@molpro.net 2018-10-23