##master-page:HelpTemplate
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#format wiki
#language en
#Please change following line to BDF module name

= Grad =
<<TableOfContents(4)>>

{{{
Grad is used to calculate analytic gradients.
}}}
== General keywords ==
=== Nrootgrad ===
{{{#!wiki
Root number of MCSCF/MRCI for gradient calculation. Default: 1.
}}}

=== 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.
}}}

=== Printgrad ===
{{{#!wiki
Controls amount of gradient printing. Default: 0: minimal output.

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

>99: print all.
}}}