##master-page:HelpTemplate
##master-date:Unknown-Date
#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.
}}}

=== 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.
}}}

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

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

>99: print all.
}}}