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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