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- Total energies in variational (
) and
diffusion (
) Monte Carlo calculations;
the percentages of correlation energy recovered in
VMC (
) and DMC (
) have been evaluated using
the ``exact'' (
) and Hartree-Fock (
) energies from
the references (1). Here ``exact'' means the ground state
energy of the non relativistic infinite nuclear mass Hamiltonian.
The energies are in Hartree.
- Bond lengths (
) in atomic units;
the subscript 0
refers to the ``exact'' results.
For the water molecule
is the distance between O and H
and
is the angle HOH (in deg), for
is the distance between
C and H and
is the HCH angle.
- Binding energies in
obtained by variational (
) and diffusion
(
) Monte Carlo calculations;
is the ``exact'' result for the non-relativistic infinite nuclear
mass Hamiltonian.
Also the percentages (
and
)
of the total binding energies are reported.
- Binding energies in
obtained by variational (
) and diffusion
(
) Monte Carlo calculations with different trial wave functions
for benzene. In order to calculate the binding energies yielded
by the 2-body Jastrow we used the atomic energies reported
in Ref. (2).
The percentages (
and
)
of the total binding energies are also reported.
- Bond lengths (
) for the two lowest
and
states of the benzene radical cation. The angles
are expressed
in degrees, the lengths in
. The carbon sites are numerated from 1 to 6.
- Total energies for the
and
states of the benzene radical cation
after the geometry relaxation. A comparison with a BLYP/6-31G* and
SVWN/6-31G* all-electron
calculation (Ref. (3)) is reported.
- Adiabatic ionization potential of the benzene molecule;
our estimate is done for the
relaxed geometries
of the benzene radical cation, with an inclusion of the zero point motion
correction between the
state and the
neutral molecule
ground state, calculated in Ref. (4) at the B3LYP/6-31G*
level.
- Total energies in variational (
) and
diffusion (
) Monte Carlo calculations for 16 hydrogen atoms in a BCC lattice
at Rs=1.31 and T=0 (i.e. frozen ion positions). The energies are in Hartree for atom.
- Pressure at different temperatures and densities. We report also the pressure obtained with Gasgun experiment (5), with Silvera-Goldman empirical potential model (6) and CEICM method (7) at
point. The pressure are in GPa.
Claudio Attaccalite
2005-11-07