Differences between revisions 4 and 5

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.

This keyword can change memory for AOINT saving. maxint=int(maxint*intcre). Default maxint is 268435456.

This keyword can change memory for AO based DM2. Default is 4 and set shell number is at least one.

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

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

>99: print all.

-  ⇤ ← Revision 4 as of 2018-10-11 16:56:20 → 
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  Editor: leiyibo
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+   ← Revision 5 as of 2019-09-28 17:20:35 → ⇥
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  Editor: leiyibo
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+=== IntCre ===
{{{#!wiki
  This keyword can change memory for AOINT saving. maxint=int(maxint*intcre). Default maxint is 268435456.
}}}

=== Ishell ===
{{{#!wiki
  This keyword can change memory for AO based DM2. Default is 4 and set shell number is at least one.
}}}