Differences between revisions 1 and 4 (spanning 3 versions)

Grad

Contents

Grad is used to calculate analytic gradients.

General keywords

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

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

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

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

>99: print all.

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-Root Number of MCSCF/MRCI for Gradient. Default: 1.
+Root number of MCSCF/MRCI for gradient calculation. Default: 1.
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+=== maxiter ===
{{{#!wiki
 maximum iteration number for solving CPMCHF equation. Default: 500.
}}}

=== mxiter ===
{{{#!wiki
 maximum iteration number for update vector in solving CPMCHF equation. Default: 50.
}}}

=== CUTCPMC ===
{{{#!wiki
  threshold for convergence of CPMCHF equation. Default: 1.d-6.
}}}