input.dat

#! DFT (hybrids) + GCP test of implementations in: hybrid_superfuncs.py

##ORCA v.4.0.1, cc-pVDZ, RI-MP2, no FC, GRID7
# PW6B95
# WB97X-D3
# HF-3c
# PBEh-3c
# PBE0
##Gaussian 09: 5D SP Int(Grid=99770)
# wb97x
# SOGGA11-X
##Gaussian 16: cc-pvdz 5D SP int=(grid=99770)
# MN15

# MISSING: 
#          "wpbe"     : build_wpbe_superfunctional,
#          "wpbe0"    : build_wpbe0_superfunctional,
#          "b5050lyp" : build_b5050lyp_superfunctional,


molecule ne {
  0 1
  Ne
}

set df_scf_guess false
set basis cc-pvdz
set reference rks
set dft_radial_points 99
set dft_spherical_points 770 
set dft_block_scheme naive
set scf_type direct


edft = energy('hf3c/minix')
compare_values(-127.718790886397, edft, 4, 'Ne: HF3c')   
clean()
edft = energy('pbeh3c/def2-mSVP')
compare_values(-128.695398806080, edft, 4, 'Ne: PBEh3c')   
clean()