Hi

i would like to know if is correct to report that pbe functional was used when i put pbepbe as keyword in gaussian. My doubt is if PBE term is not used as some other combination of exchanges or correlation functional where pbe was used as one of them.

thanks in advance

reynier

Hi

>i would like to know if is correct to report that pbe functional
>was used when i put pbepbe as keyword in gaussian. My doubt is if PBE term
>is not used as some other combination of exchanges or correlation
>functional where pbe was used as one of them.
>

>thanks in advance

>reynier

>Hi, Dear all,

I performed ADMP simulation by using G03 =
program.=20
To analysis the result, GaussianView can give the plot of energy vs =
simulation=20
time. I am also interested in the change of selected interatomic =
distances=20
(or angles among selected atoms) against=20
simulation time.

Could anybody tell me how to plot=20
the distance vs simulation time profile? Is there any =
free=20
software to do it?

Thank you in advance

Luo