[opuktun]

1. Is it possible to run an ab initio calculation on molecules with lone pair?
I keep getting "basis file does not contain any definitons for element with atomic number 0"

2. Is there a way to show coordination bonding in hyperchem?

Thanks.

[semper erectus]

i used hyperchem sometimes but i run it by using PM3 alone...

[Soulkemy]

Does anybody know how to calculate heat capacity from hyperchem pro 8.0 ?

the result always deviate from the literature value... does  the electronic part from the heat capacity should be zero? is the heat capacity calculated the "Cp" we term? thanks...