# Quotation marks for strings are optional title = "A sample champ input file specification in config format" [general] output_directory = "./" pool = ./pool basis = ./pool/BFD-T-normf0 pseudo = "./pool/BFD" [mixed] # energy units unit = "Ha" maximum_iterations = 1000 # max_iter trial_energy = 12.0 12.4 12.6 12.8 13.0 # a range can be specified restart_vmc = true # .true. T true TRUE # A string containing a filename: filename = 'another_file' # load molecular coordinates using special keyword molecule molecule = benzene.xyz [optimization_flags] optimize_wavefunction = F # Comments after the keywords allowed optimize_ci = true optimize_orbitals = .true. optimize_jastrow = true