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| the_mrcc_program_of_m._kallay_mrcc [2025/12/01 16:17] – formatting, NSTATES also alias for EOM_NSTATES, used in example here doll | the_mrcc_program_of_m._kallay_mrcc [2025/12/01 16:22] (current) – [Options for MRCC] doll |
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| In Molpro the method to be used can be given as a string (option ''METHOD''=//string//). The available methods and the corresponding ''MRCC'' input parameters (see MRCC manual) as specified in [[#methods available in the MRCC program]]. | In Molpro the method to be used can be given as a string (option ''METHOD''=//string//). The available methods and the corresponding ''MRCC'' input parameters (see MRCC manual) as specified in [[#methods available in the MRCC program]]. |
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| Directives are usually not necessary, but the ''CORE'', ''OCC'', ''ORBITAL'', ''MAXIT'', directives work as in the Molpro CCSD program. In addition, the number of states can be given on a ''STATE'' directive and this has the same meaning as the ''EOM_NSTATES'' option. | Directives are usually not necessary, but the ''CORE'', ''OCC'', ''ORBITAL'', ''MAXIT'', directives work as in the Molpro CCSD program. In addition, the number of states can be given on a ''STATE'' directive and this has the same meaning as the ''%%EOM%%_NSTATES'' option. |
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| ==== Options for MRCC ==== | ==== Options for MRCC ==== |
| |''NACTV'' | | 0 |Number of active virtual orbitals | | |''NACTV'' | | 0 |Number of active virtual orbitals | |
| |''SACC'' | | 0 |Spin-adapted coupled cluster | | |''SACC'' | | 0 |Spin-adapted coupled cluster | |
| |''DBOC'' | | 0 |Diagonal BO correction (''DBOC'' $\ne 0$ cannot be used with Molpro) | | |''DBOC'' | | 0 |Diagonal BO correction (''DBOC'' $\ne 0$ cannot be used with Molpro, see MRCC manual) | |
| |''MEMORY'' | | -1 |Memory | | |''MEMORY'' | | -1 |Memory | |
| |''TOL'' |''ENERGY'' | -1.0 |Energy convergence threshold | | |''TOL'' |''ENERGY'' | -1.0 |Energy convergence threshold | |