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