Differences between revisions 2 and 6 (spanning 4 versions)

Grad

Contents

Grad is used to calculate analytic gradients.

General keywords

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

This keyword is used to set Nonadiabatic coupling (NAC) of which two states are calculated.

For example :

FNAC

2 3 ! NAC of second and third states are calculated.

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 2 as of 2017-08-27 07:05:51 → 
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+   ← Revision 6 as of 2021-10-16 08:50:37 → ⇥
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+=== Double ===
{{{#!wiki
  This keyword is used only when users want to optimize Conical Intersection.  
}}}

=== FNAC ===
{{{#!wiki
  This keyword is used to set Nonadiabatic coupling (NAC) of which two states are calculated.
For example :

FNAC

2 3  ! NAC of second and third states are calculated.

}}}

=== 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.
}}}

=== 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.
}}}


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