{#
software = "orca"
jobtype = "ccsdt"
requires = ["charge", "mult", "nprocs", "mem", "Molecule"]
description = "DLPNO-CCSD(T)/def2-TZVP single point"
#}
! DLPNO-CCSD(T) gCP(HF/TZ) def2-TZVP def2-TZVP/C TightSCF defgrid3{% if solvation %}{% if solvation_model is defined and solvation_model == "alpb" %} ALPB({{ solvent }}){% elif solvation_model is defined and solvation_model == "cpcm" %} CPCM({{ solvent }}){% else %} SMD({{ solvent }}){% endif %}{% endif %}

%pal
 nprocs {{ nprocs }}
end

%maxcore {{ mem }}

*xyz {{ charge }} {{ mult }}
{{ print_coords(molecule = Molecule) }}
*
