ORCA Input Generator

Choose file(s): [Supported file formats: .xyz, .pdb, .mol, .mol2 .sdf, Gaussian .gjf, and .log files.]

Calculation Type: Single point Optimization Frequency Optimization + Frequency Molecular dynamics (MD)

MD Timestep (fs):

MD Temperature (K):

Number of MD Steps:

Method: B97-3c r2SCAN-3c RI-B3LYP-D3(BJ)/def2-SVP RI-B3LYP-D3(BJ)/def2-TZVP(-f) RI-B3LYP-D3(BJ)/def2-TZVP RI-PBE0-D3(BJ)/def2-TZVP RI-wB97X-D3/def2-TZVP RI-M06-2X/def2-TZVP RI-wB97M-V/def2-TZVP DLPNO-CCSD(T)/cc-pVTZ DLPNO-CCSD(T)/def2-TZVPP

Number of cores:

Memory per core (MB):