This document asks several questions about the differences and advantages of various computational chemistry methods like DFT, HF, and MP2. It also asks about the definitions and examples of different types of density functional approximations like LDA, GGA, hybrid, and meta-GGA functionals. Finally, it questions why DFT energies may not be exact, whether DFT is variational, and how to select the best functional for a given project.

1. What
are
advantages
of
DFT
over
HF?

2. What
are
advantages
of
DFT
over
MP2?

3. What
are
advantages
of
MP2
over
DFT?

4. What
is
a
LDA
func<onal
and
give
an
example?

5. What
is
a
GGA
func<onal
and
give
an
example?

6. What
is
a
hybrid
func<onal
and
name
an
example?

7. What
is
a
meta-­‐GGA
func<onal
and
name
an
example?

8. Source:
hGp://vergil.chemistry.gatech.edu/notes/dJ-­‐parrish-­‐2010.pdf

9. Why
don’t
I
get
the
exact
energy
from
DFT?

10. Is
DFT
varia<onal?

11. Why
can’t
we
compare
DFT
energies
from
different
programs?

12. Source:
hGp://vergil.chemistry.gatech.edu/notes/dJ-­‐parrish-­‐2010.pdf

13. How
do
I
find
the
best
func<onal
for
my
project?