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Additional Keywords For Excited State-calculations

The following keywords can be used to control an excited-state calculation:


specifies the convergence threshold (as 10^N with N as the value specified) used in the solution of the CIS eigenvalue problem (default is 5).

ESTATE_TOL (to be replaced in the next release by ESTATE_CONV):

specifies the convergence threshold used in solving the right- and/or left-handside eigenvalue porblem in CC-LR/EOM-CC calculations. The iterative diagonalization is continued until the RMS residual falls below 10^{-N} with N as the value specified with this keyword (default is 5).


specifies the maximum number of iterations used in the solution of the EOM-CC/CC-LR equations (default is 20).


needs to be set to EXPECTATION in order to obtain transition moments. Note that this option is only available for CCSD and that a request for the calculation of transition moments approximately doubles the computational costs. Furthermore, the keyword ESTATE_PROP should not be used in analytic gradient calculations.

Concerning the Zeta equations which need to be solved in EOM-CCSD/CCSD-LR analytic gradient calculations, the same keywords as for the Lambda equations are to be used, i.e. LINEQ_TYPE, LINEQ_CONV, and LINEQ_MAXCYC.


for experimental use only. Selects the iterative diagonalization algorithm for the EOMEE calculations. If set to DAVIDSON, the general modified Davidson technique is used. If set to MULTIROOT, a multi-root Davidson approach is invoked that evaluates all roots of a symmetry block simultaneously. This approach is much more stable if the roots are energetically close to each other.


selects the excited state the EOMEE properties are calculated for. Only valid if EOM_NSTATES = MULTIROOT is set. It always refers to the corresponding state of the last symmetry block considered. If not set, the properties are calculated for the last excited state.

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Page last modified on October 01, 2013, at 08:16 PM
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CFOUR is partially supported by the U.S. National Science Foundation.