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multireference_local_correlation_methods_pno-caspt2 [2020/10/12 14:00] – created katsmultireference_local_correlation_methods_pno-caspt2 [2022/08/16 14:15] (current) – external edit 127.0.0.1
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 General local correlation options General local correlation options
-''IEXT'', ''REXT'', ''THRDIST'', ''FITLMO'', ''FITPAO'',  ''LOCFIT_PNO'', ''THRLOC''+''IEXT'', ''REXT'',''THRDIST'', ''FITLMO'', ''LOCFIT_PNO'', ''THRLOC''
 can be found in options for [[Local correlation methods with pair natural orbitals (PNOs)#Options|PNO]] or [[PAO-based local correlation treatments#General Options|PAO]] based methods.  can be found in options for [[Local correlation methods with pair natural orbitals (PNOs)#Options|PNO]] or [[PAO-based local correlation treatments#General Options|PAO]] based methods. 
  
 ==== PNO-CASPT2 specific options ==== ==== PNO-CASPT2 specific options ====
- 
-On the ''LOCAL'' card: 
  
 ''THRPNO_EN'' (default: //0.997//) completeness threshold for PNO construction ''THRPNO_EN'' (default: //0.997//) completeness threshold for PNO construction
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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 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
  
 ''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 MCSCF vectors stored in ''MULTI'' +''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
  
 ''DIAG_DENF'' (default: //1//) the Gamma matrix is diagonalized in PNO-CASPT2 (makes H0 block-diagonal) ''DIAG_DENF'' (default: //1//) the Gamma matrix is diagonalized in PNO-CASPT2 (makes H0 block-diagonal)
- 
-options for ''THRESH'' card: 
  
 ''THRDLP'' threshold for projection of redundant configurations in P1 and P0 subspaces ''THRDLP'' threshold for projection of redundant configurations in P1 and P0 subspaces