SCM: Examples

H: SIC-VWN potential

Sample directories: adf/H_SICVWN/

Computation of the hydrogen atom with the SIC-VWN potential, should give the exact result (E=-0.5 a.u.).

Note: adf with the SIC-VWN only runs correctly serial, and symmetry NOSYM is required.

$ADFBIN/adf -n1 << eor
TITLE H atom, SIC-VWN (should be exact)
SYMMETRY NOSYM
UNRESTRICTED
CHARGE 0 1
ATOMS
  1  H  0.0000 0.0000  0.0000
END
INTEGRATION 6.0 6.0
FRAGMENTS 
  H   t21.H
END
XC
  LDA VWN
END
SICOEP
  IPRINT 1
  SELF 35
END
DEPENDENCY fit=1e-10 bas=1e-8
SINGULARFIT FRUGAL
END INPUT
eor