[CP2K:2241] PM3 parameters for lithium

Teodoro Laino teodor... at gmail.com
Wed Aug 26 23:40:19 CEST 2009


The fix is now in the CVS.
Teo

Marius Retegan wrote:
> Hello,
> I just wanted to point out that the PM3 parameters for lihium are not 
> correct.
>
>     CASE (3)
>        !Lithium
>        sep%defined = .TRUE.
>        sep%uss     =   -5.3000000_dp
>        sep%upp     =   -3.4000000_dp
>        sep%beta(0) =   -0.5500000_dp
>        sep%beta(1) =   -1.5000000_dp
>        sep%sto_exponents(0) =    0.6500000_dp
>        sep%sto_exponents(1) =    0.7500000_dp
>        sep%alp   =    1.2550000_dp
>        sep%gss   =    4.5000000_dp
>        sep%gsp   =    3.0000000_dp
>        sep%gpp   =    5.2500000_dp
>        sep%gp2   =    4.5000000_dp
>        sep%hsp   =    0.1500000_dp
>        sep%fn1(1) = -0.4500000_dp; sep%fn2(1) = 5.0000000_dp; 
> sep%fn3(1) = 1.0000000_dp
>        sep%fn1(2) =  0.8000000_dp; sep%fn2(2) = 6.5000000_dp; 
> sep%fn3(2) = 1.0000000_dp
>
> Here is the reference.
> http://www3.interscience.wiley.com/journal/109582905/abstract
> Marius
>
> >




More information about the CP2K-user mailing list