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multireference_local_correlation_methods_pno-caspt2 [2020/10/13 16:44] wernermultireference_local_correlation_methods_pno-caspt2 [2022/08/16 14:15] (current) – external edit 127.0.0.1
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 ''THRPNO_OCC'' (default: //1.D-8//) occupation number threshold for PNO construction ''THRPNO_OCC'' (default: //1.D-8//) occupation number threshold for PNO construction
  
-''THRPNOACT_EN'' (default: //''THRPNO_EN''//) as ''THRPNO_EN'', but for excitation subspaces involving active orbitals (//P1// and //P0//)+''THRPNOP2_EN/THRPNOP1_EN/THRPNOP0_EN'' (default: //''THRPNO_EN''//) as ''THRPNO_EN'', but only for //P2/////P1/////P0// excitation subspace 
  
-''THRPNOACT_OCC'' (default: //''THRPNO_OCC''//) as ''THRPNO_OCC'', but for excitation subspaces involving active orbitals (//P1// and //P0//)+''THRPNOP2_OCC/THRPNOP1_OCC/THRPNOP0_OCC'' (default: //''THRPNO_OCC''//) as ''THRPNO_OCC'', but only for //P2/////P1/////P0// excitation subspace
  
 ''FCLOS'' (default: //false//) use closed-shell Fock matrix $f^c$ in the right-hand side of the PNO-CASPT2 amplitude equations. Recommended if an averaged Fock matrix is used in the zero-order Hamiltonian ''FCLOS'' (default: //false//) use closed-shell Fock matrix $f^c$ in the right-hand side of the PNO-CASPT2 amplitude equations. Recommended if an averaged Fock matrix is used in the zero-order Hamiltonian
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 ''SHIFT'' (default: //0.0//) level shift to reduce the intruder state problem (see [[Multireference Rayleigh Schrödinger perturbation theory#Level shifts|level shifts in RS2]]) ''SHIFT'' (default: //0.0//) level shift to reduce the intruder state problem (see [[Multireference Rayleigh Schrödinger perturbation theory#Level shifts|level shifts in RS2]])
  
-''CIREC'' record for CASSCF CI vectors stored in ''MULTI''. If given, these are used without performing an extra reference CI. The CI vectors have to be saved in multi using the ''save,cirec'' directive.+''CIREC'' record for CASSCF CI vectors stored in ''MULTI''. If given, these are used without performing an extra reference CI. The CI vectors have to be saved in multi using the ''save,cirec'' directive (see examples below).
  
 ''USE_SINGLES'' (default: //0//) if set to 1 explicit single excitations are used in the amplitude equations ''USE_SINGLES'' (default: //0//) if set to 1 explicit single excitations are used in the amplitude equations