Dear Developers:
I am trying SAPT0 and SAPT-CT energy of a dimer molecule. I am using density-fitting version. But, some how the SCF energy is not converging.
I am pasting the input:
set {
basis jun-cc-pVDZ
scf_type DF
MAXITER 1000
D_CONVERGENCE 1e-6
E_CONVERGENCE 1e-6
freeze_core True
}
set scf {
soscf_max_iter 35
basis_guess true
damping_percentage 10.0
}
energy(‘sapt0’)
input.dat (2.7 KB)