Maximum force, RMS Force, maximum displacement, and RMS displacement are the convergence criteria in Gaussian program. I want to change thresholds of maximum displacement and RMS displacement and keep thresholds of the first two criteria as indicated in Gaussian. Does anyone know how to do this?
hi, Ahmad.
it does not seem that these thresholds are independently variable i. The variable for the RMS Force, ConvF, is set by default to 3/10000 unless IOp(1/7) overrides the default.
link:http://gaussian.com/overlay1/
IOp(1/7)
L103, L105, L109, L112, L113, L114: Convergence on the first derivative and estimated displacement for the optimization, RMS first derivative < ConvF, RMS Est. Displacement < ConvX = 4*ConvF. For L123, similar convergence control for the GS integrator.
-1 ConvF = 1/600 Hartree/Bohr or Radian 0 ConvF = 0.0003 Hartree/Bohr or Radian N ConvF = N*10-6
L116, L117: Convergence on electric field/charges.
-1 Default value for optimizations: 10-7. 0 Default value for single-points: 10-5 in L116, 10-7 in L117. N 10-N.
L123: Regular force/displacement convergence for GS2. For EulerPC, N/1000000 displacement conv.
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