Differences between revisions 5 and 6

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.

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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.