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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]
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   * **''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.
  
 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]]).