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multireference_rayleigh_schroedinger_perturbation_theory [2021/10/30 17:08] qianli [Performing MS-MR-CASPT2 calculations] |
multireference_rayleigh_schroedinger_perturbation_theory [2022/04/29 10:05] (current) qianli [Multireference Rayleigh Schrödinger perturbation theory] |
* **''INIT''** (logical) Initializes a MS-CASPT2 with single state reference functions, see section [[multireference Rayleigh Schrödinger perturbation theory#Multi-State CASPT2|Multi-State CASPT2]] | * **''INIT''** (logical) Initializes a MS-CASPT2 with single state reference functions, see section [[multireference Rayleigh Schrödinger perturbation theory#Multi-State CASPT2|Multi-State CASPT2]] |
* **''IGNORE''** (logical) Flags an approximate gradient calculation without CP-CASPT2; see section [[multireference Rayleigh Schrödinger perturbation theory#CASPT2 gradients|CASPT2 gradients]] for details. | * **''IGNORE''** (logical) Flags an approximate gradient calculation without CP-CASPT2; see section [[multireference Rayleigh Schrödinger perturbation theory#CASPT2 gradients|CASPT2 gradients]] for details. |
| * **''PROPERTIES''** or **''PROP''** (logical, default true, ''RS2C'' only) Flag on whether the expectation values of properties are computed. By default dipole moments are always computed but this may be expensive in multi-state calculations. Pass ''NOPROP'' to skip the property calculation. |
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In addition, all valid options for ''MRCI'' can be given (see Sect. [[the MRCI program]]). | In addition, all valid options for ''MRCI'' can be given (see Sect. [[the MRCI program]]). |