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| the_mrcc_program_of_m._kallay_mrcc [2025/12/01 15:21] – [Running MRCC] 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 ==== |
| |''DIRECTORY'' |''DIR'' | ’ ’ |Subdirectory in which MRCC runs | | |''DIRECTORY'' |''DIR'' | ’ ’ |Subdirectory in which MRCC runs | |
| | | | |(necessary for restart jobs) | | | | | |(necessary for restart jobs) | |
| |''EOM_NSING'' |''NSING'' | -1 |Number of excited singlet states in closed-shell case | | |''%%EOM%%_NSING'' |''NSING'' | -1 |Number of excited singlet states in closed-shell case | |
| |''EOM_NTRIP'' |''NTRIP'' | 0 |Number of excited triplet states in closed-shell case | | |''%%EOM%%_NTRIP'' |''NTRIP'' | 0 |Number of excited triplet states in closed-shell case | |
| |''EOM_NSTATES'' |''NDOUB'' | -1 |Number of states in open shell case. | | |''%%EOM%%_NSTATES'' |''NDOUB'' , ''NSTATES'' | -1 |Number of states in open shell case. | |
| |''SYMM'' |''SYMMETRY'' | -1 |Symmetry of excited states | | |''SYMM'' |''SYMMETRY'' | -1 |Symmetry of excited states | |
| |''DENSITY'' |''IDENS'' | 0 |Parameter for density calculation | | |''DENSITY'' |''IDENS'' | 0 |Parameter for density calculation | |
| |''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 | |