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Revision 2 as of 2014-10-21 02:57:08

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mrci

Contents

  1. mrci
    1. General keywords
      1. nrroots
      2. PrintThresh
    2. Expert keywords
      1. Convergence
      2. Maxiter
      3. CIpro
  2. Depend Files
  3. Examples
  4. Insert latex

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

General keywords

nrroots

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

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.

Expert keywords

Convergence

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

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 saved in file ONEINT. Reduce density matrices will be calculated.

Depend Files

Filename

Description

Format

Examples

Insert latex

You can insert latex formula as

\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