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=== CUTCPMC=== === CUTCPMC ===

Grad

Contents

  1. Grad
    1. General keywords
      1. Nrootgrad
      2. maxiter
      3. mxiter
      4. CUTCPMC
      5. Printgrad

Grad is used to calculate analytic gradients.

General keywords

Nrootgrad

Root number of MCSCF/MRCI for gradient calculation. Default: 1.

maxiter

  • maximum iteration number for solving CPMCHF equation. Default: 500.

mxiter

  • maximum iteration number for update vector in solving CPMCHF equation. Default: 50.

CUTCPMC

  • threshold for convergence of CPMCHF equation. Default: 1.d-6.

Printgrad

Controls amount of gradient printing. Default: 0: minimal output.

> 3: print 1-e contributions from S, T, and V.

>99: print all.

grad (last edited 2021-10-16 08:50:37 by leiyibo)