List of protocols

Following computational protocols (entered as a value of the 'job' keyword in the input) are available:

Calculation of elementary quantities:

• atomic_charges
• dipole
• energy
• frequencies
• gradient
• hessian
• native_opt

Calculation of composite quantities:

• atomization_energy - Calculation of atomization energy of a molecule
• charge_transfer - Charge transfer energy in non-covalent dimers
• heat_of_formation - Calculation of heat of formation of a molecule
• interaction - Interaction energy in non-covalent complexes
• reaction - Reaction energy calculations
• threebody - Calculation of threebody energy in non-covalent trimers

Drivers:

• dynamics - Molecular dynamics engine
• gaussian_driver - Uses Gaussian as extrenal driver
• neb - Nudged elastic band method for minimum energy path optimization
• optimize - Geometry optimization

Batch calculations:

• cycle - Scan over a series of values of a keyword
• dataset - Calculation over a predefined data set and processing of the results
• scan - Scan over a series of geometries

Tools:

• geometry - Geometry manipulations
• measure - Performs measurements on the molecular geometry
• ruby_script - Ruby code execution
• shell_script - Shell commands execution
• test - Test calculation against a known result

Workflow integration protocols:

• multistep - Chaining of multiple calculations