Diffuse functions (ex: +, ++) describe very electronegative atoms.Higher-order basis sets are often more accurate, but at a higher.Basis set: contains all the functions that represent the wavefunction.Method: the “school of thought” for the wavefunction.Stability: Checks stability by determining if imaginary (negative)įrequencies exist (Yes? That’s bad, unless a transition state.).Scan: Scans the potential energy surface by performing single-point.IRC: Asks to follow a reaction path by integrating the intrinsic reaction.Opt + Freq: Performs both optimization and frequency.Frequency: Gives thermochemical properties of the structure.Optimization: Attempts to find the structure’s minimum energy.Energy: Calculates the energy and wavefunction at a single, fixed.Water # Titlecard: this line is required # I am a required blank lineĬalculate → Gaussian Calculation Set-Up Different Gaussian job types. % chk =water.chk # specifies the checkpoint file to write # opt freq geom b3lyp/6-31+g(d,p) geom=connectivity integral=ultrafine scf=maxcyc=1024 # Job specifics–NO ENTER KEY # I am a required blank line %mem =32MB # system resources (both % words or %words OK)
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