PM3 parameters for lithium

Marius Retegan marius.s... at gmail.com
Wed Aug 26 15:23:16 CEST 2009


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
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