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


= mrci =


<<TableOfContents(4)>>

{{{
Multi-reference configuration interaction with single and double excitations (MRCI) program.
}}}


== General keywords ==
=== Nrroots ===
{{{#!wiki
Specifies the number of CI roots (states) to be simultaneously opti- mized. The default is 1. The value is read from the next line.
}}}

=== PrintThresh ===
{{{#!wiki
Threshold for printout of the wavefunction. All configurations with a coefficient greater than this threshold are printed. The default is
0.05. The value is read from the line following the keyword.
}}}

=== Convergence ===
{{{#!wiki
Energy convergence threshold. The result is converged when the energy of all roots has been lowered less than this threshold in the last iteration. The default is 1.0d-8. The value is read from the line
following the keyword.
}}}

=== Maxiter ===
{{{#!wiki
Maximum number of iterations. Default 20. The value is read from the line following the keyword. The maximum possible value is 200.
}}}

=== CIpro ===
{{{
Request to calculate properties. Property integrals should be calculated by xuanyuan. Reduce density matrices will be calculated if CIpro is specified.
}}}

== Expert keywords ==



= Depend Files =

|| Filename || Description || Format ||
||          ||             ||        ||

= Examples =

= Insert latex =
You can insert latex formula as 
{{{#!latex
  \begin{equation}
    \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i)
  \end{equation}
}}}

You can also insert a latex formular inline
    The basis is <<latex($\chi_{\mu}$)>>