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multireference_rayleigh_schroedinger_perturbation_theory [2026/02/23 09:02] – [Multi-State CASPT2] wernermultireference_rayleigh_schroedinger_perturbation_theory [2026/02/27 10:46] (current) – fix broken link may
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   * **''SAVEH=''//record//** Record for saving the effective Hamiltonian in MS-CASPT2 calculations. If this is not given, a default record will be used (recommended).   * **''SAVEH=''//record//** Record for saving the effective Hamiltonian in MS-CASPT2 calculations. If this is not given, a default record will be used (recommended).
   * **''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.   * **''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.