- 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