Sorry, I didn't see notification and then forgot about the post because of christmas... thank you for the tip, i'll check the scripts. here is the example (I ran with pair coupling with 16 grid points and it took few hours, here is diagonal coupling with only 8 grid points so it should be pretty fast):
start h2o
title "h2o anharmonic spectra"
geometry units angstroms print xyz autosym
O 1.50896 1.31694 0.00000
H 0.53896 1.31694 0.00000
H 1.83229 1.94831 0.66162
end
basis
* library 631+G*
end
dft
xc b3lyp
CONVERGENCE density 1e8
CONVERGENCE energy 1e7
GRID lebedev 99 14 ssf euler
end
cosmo
dielec 2.24
end
driver
EPREC 1e7
GRMS 0.000004
end
vscf
ngrid 8
coupling diagonal
end
ECCE_PRINT h2o.ecce.out
task dft optimize
task dft vscf
