Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision		 Previous revision
spin-orbit-coupling [2025/07/23 06:43] – Fix section nesting koehnrobertspin-orbit-coupling [2026/02/05 15:16] (current) – doll
Line 89: Line 89:
   * **''HLSTRANS''** This option determines whether a SO matrix calculation should be performed in the not spin-symmetry adapted basis set (''HLSTRANS=0''), in the spin-symmetry adapted basis set (''HLSTRANS=1'', default) or with both basis sets (''HLSTRANS=2''). At present, symmetry adaption can only be performed for triplet states, where the following notation is used to indicate the symmetry adapted spin functions: $|S,M_S\rangle_+ = \frac{1}{\sqrt{2}} (|S,M_S\rangle + |S,-M_S\rangle)$, $|S,M_S\rangle_- = \frac{1}{\sqrt{2}} (|S,M_S\rangle - |S,-M_S\rangle)$. If only singlet and triplet states are considered, the spin-orbit matrix is blocked according to double-group symmetry and the eigenvalues for each each block are printed separately. In all other cases the ''HLSTRANS'' option is ignored.   * **''HLSTRANS''** This option determines whether a SO matrix calculation should be performed in the not spin-symmetry adapted basis set (''HLSTRANS=0''), in the spin-symmetry adapted basis set (''HLSTRANS=1'', default) or with both basis sets (''HLSTRANS=2''). At present, symmetry adaption can only be performed for triplet states, where the following notation is used to indicate the symmetry adapted spin functions: $|S,M_S\rangle_+ = \frac{1}{\sqrt{2}} (|S,M_S\rangle + |S,-M_S\rangle)$, $|S,M_S\rangle_- = \frac{1}{\sqrt{2}} (|S,M_S\rangle - |S,-M_S\rangle)$. If only singlet and triplet states are considered, the spin-orbit matrix is blocked according to double-group symmetry and the eigenvalues for each each block are printed separately. In all other cases the ''HLSTRANS'' option is ignored.
   * **''MATEL''** If the entire SO matrix is calculated using ''HLSMAT'', the individual matrix elements are normally not shown. When the option ''MATEL=1'' is given, the individual matrix elements and the contributions of the internal and external configuration classes are printed.   * **''MATEL''** If the entire SO matrix is calculated using ''HLSMAT'', the individual matrix elements are normally not shown. When the option ''MATEL=1'' is given, the individual matrix elements and the contributions of the internal and external configuration classes are printed.
 +
 +===== Data dump =====
 +
 +The data from the SO-CI calculation (SO-CI matrix, property matrices, energies, etc.) can be exported (dumped) to a file (for external post-processing).
 +
 +''DUMP'',format,file
 +
 +where format is one of
 +
 +  * ''HDF5'' - Exports the data into a HDF5 file. Note: This is **only supported if Molpro has been compiled with enabled HDF5 support** (by default support is disabled!)
 +
 +and file is the name of the file the data will be written to.
  
 ===== Examples ===== ===== Examples =====
Line 105: Line 117:
 wf,16,1,0;state,3;wf,16,4,0;wf,16,6,0;wf,16,7,0}  !1D and 1S states wf,16,1,0;state,3;wf,16,4,0;wf,16,6,0;wf,16,7,0}  !1D and 1S states
  
-{ci;wf,16,1,0;save,3010.1;state,3;noexc}          !save casscf wavefunctions using mrci +{ci;wf,16,1,0;save,3010.2;state,3;noexc}          !save casscf wavefunctions using mrci 
-{ci;wf,16,4,0;save,3040.1;noexc} +{ci;wf,16,4,0;save,3040.2;noexc} 
-{ci;wf,16,6,0;save,3060.1;noexc} +{ci;wf,16,6,0;save,3060.2;noexc} 
-{ci;wf,16,7,0;save,3070.1;noexc} +{ci;wf,16,7,0;save,3070.2;noexc} 
-{ci;wf,16,4,2;save,3042.1;noexc} +{ci;wf,16,4,2;save,3042.2;noexc} 
-{ci;wf,16,6,2;save,3062.1;noexc} +{ci;wf,16,6,2;save,3062.2;noexc} 
-{ci;wf,16,7,2;save,3072.1;noexc}+{ci;wf,16,7,2;save,3072.2;noexc}
  
-{ci;wf,16,1,0;save,4010.1;state,3}                !mrci calculations for 1D, 1S states+{ci;wf,16,1,0;save,4010.2;state,3}                !mrci calculations for 1D, 1S states
 ed=energy(1)                                      !save energy for 1D state in variable ed ed=energy(1)                                      !save energy for 1D state in variable ed
 es=energy(3)                                      !save energy for 1S state in variable es es=energy(3)                                      !save energy for 1S state in variable es
-{ci;wf,16,4,2;save,4042.1}                        !mrci calculations for 3P states+{ci;wf,16,4,2;save,4042.2}                        !mrci calculations for 3P states
 ep=energy                                         !save energy for 3P state in variable ep ep=energy                                         !save energy for 3P state in variable ep
-{ci;wf,16,6,2;save,4062.1}                        !mrci calculations for 3P states +{ci;wf,16,6,2;save,4062.2}                        !mrci calculations for 3P states 
-{ci;wf,16,7,2;save,4072.1}                        !mrci calculations for 3P states+{ci;wf,16,7,2;save,4072.2}                        !mrci calculations for 3P states
 text,only triplet states, casscf text,only triplet states, casscf
  
Line 125: Line 137:
  
 text,3P states, casscf text,3P states, casscf
-{ci;hlsmat,ls,3042.1,3062.1,3072.1}               !Only triplet states, casscf+{ci;hlsmat,ls,3042.2,3062.2,3072.2}               !Only triplet states, casscf
  
 text,3P states, mrci text,3P states, mrci
-{ci;hlsmat,ls,4042.1,4062.1,4072.1}               !Only triplet states, mrci+{ci;hlsmat,ls,4042.2,4062.2,4072.2}               !Only triplet states, mrci
  
 text,3P, 1D, 1S states, casscf text,3P, 1D, 1S states, casscf
-{ci;hlsmat,ls,3010.1,3040.1,3060.1,3070.1,3042.1,3062.1,3072.1}       !All states, casscf+{ci;hlsmat,ls,3010.2,3040.2,3060.2,3070.2,3042.2,3062.2,3072.2}       !All states, casscf
  
 text,only triplet states, use mrci energies and casscf SO-matrix elements text,only triplet states, use mrci energies and casscf SO-matrix elements
 hlsdiag=[ed,ed,es,ed,ed,ed,ep,ep,ep]             !set variable hlsdiag to mrci energies hlsdiag=[ed,ed,es,ed,ed,ed,ep,ep,ep]             !set variable hlsdiag to mrci energies
-{ci;hlsmat,ls,3010.1,3040.1,3060.1,3070.1,3042.1,3062.1,3072.1}+{ci;hlsmat,ls,3010.2,3040.2,3060.2,3070.2,3042.2,3062.2,3072.2}
 </code> </code>
  
Line 151: Line 163:
 ! !
 ecp,I,46,4,3; ecp,I,46,4,3;
-1; 2,   1.00000000,       0.00000000;                                       ! lokal term = 0 +1; 2,   1.00000000,       0.00000000;                                       ! local term = 0 
-2; 2,   3.50642001,      83.09814545; 2,   1.74736492,       5.06370919;    ! s-terme+2; 2,   3.50642001,      83.09814545; 2,   1.74736492,       5.06370919;    ! s-terms
 4; 2,   2.99860773, 1/3* 81.88444526; 2,   3.01690894, 2/3* 83.41280402;    ! p-terms with weights 4; 2,   2.99860773, 1/3* 81.88444526; 2,   3.01690894, 2/3* 83.41280402;    ! p-terms with weights
    2,   1.59415934, 1/3*  2.32392477; 2,   1.19802939, 2/3*  2.72079843;    2,   1.59415934, 1/3*  2.32392477; 2,   1.19802939, 2/3*  2.72079843;
Line 173: Line 185:
 p,I,0.2027624,0.4080619,0.8212297,1.6527350,3.3261500; p,I,0.2027624,0.4080619,0.8212297,1.6527350,3.3261500;
 c,1.5,0.4251859,0.2995618,0.0303167,-0.2064228,0.0450858; c,1.5,0.4251859,0.2995618,0.0303167,-0.2064228,0.0450858;
-p,I,0.05,0.1007509,0.01;  ! diffuse p-Funktion wegen evt. neg. Part.Ldg+p,I,0.05,0.1007509,0.01;  ! diffuse p-function because of possible negative partial charge
 d,I,0.2,0.4; d,I,0.2,0.4;
 f,I,0.3; f,I,0.3;
Line 180: Line 192:
  
 {hf;occ,1,1,1,,1;wf,7,5,1}       !scf for 2Pz {hf;occ,1,1,1,,1;wf,7,5,1}       !scf for 2Pz
-{multi;occ,1,1,1,,1;             !casscf with minmal active space+{multi;occ,1,1,1,,1;             !casscf with minimal active space
 wf,7,2,1;wf,7,3,1;wf,7,5,1}      !average 2P states wf,7,2,1;wf,7,3,1;wf,7,5,1}      !average 2P states
 {ci;wf,7,2,1;noexc;save,5000.2}  !save casscf vector for 2Px state {ci;wf,7,2,1;noexc;save,5000.2}  !save casscf vector for 2Px state
Line 221: Line 233:
 ! !
 ecp,I,46,4,3; ecp,I,46,4,3;
-1; 2,   1.00000000,       0.00000000;                                       ! lokal term = 0 +1; 2,   1.00000000,       0.00000000;                                       ! local term = 0 
-2; 2,   3.50642001,      83.09814545; 2,   1.74736492,       5.06370919;    ! s-terme+2; 2,   3.50642001,      83.09814545; 2,   1.74736492,       5.06370919;    ! s-terms
 4; 2,   2.99860773, 1/3* 81.88444526; 2,   3.01690894, 2/3* 83.41280402;    ! p-terms with weights 4; 2,   2.99860773, 1/3* 81.88444526; 2,   3.01690894, 2/3* 83.41280402;    ! p-terms with weights
    2,   1.59415934, 1/3*  2.32392477; 2,   1.19802939, 2/3*  2.72079843;    2,   1.59415934, 1/3*  2.32392477; 2,   1.19802939, 2/3*  2.72079843;
Line 243: Line 255:
 p,I,0.2027624,0.4080619,0.8212297,1.6527350,3.3261500; p,I,0.2027624,0.4080619,0.8212297,1.6527350,3.3261500;
 c,1.5,0.4251859,0.2995618,0.0303167,-0.2064228,0.0450858; c,1.5,0.4251859,0.2995618,0.0303167,-0.2064228,0.0450858;
-p,I,0.05,0.1007509,0.01;  ! diffuse p-Funktion wegen evt. neg. Part.Ldg+p,I,0.05,0.1007509,0.01;  ! diffuse p-function because of possible negative partial charge
 d,I,0.2,0.4; d,I,0.2,0.4;
 f,I,0.3; f,I,0.3;
Line 249: Line 261:
  
 {cpp,init,1;       ! core polarization potential {cpp,init,1;       ! core polarization potential
-I,2,1.028,,,1.23}  ! Iod-Atom,form of cut-off function, static polarizability+I,2,1.028,,,1.23}  ! Iodine-atom,form of cut-off function, static polarizability
                    ! 1.23 =  exponential-factor of cut-off function                    ! 1.23 =  exponential-factor of cut-off function
  
 {hf;occ,1,1,1,,1;wf,7,5,1}      !scf for 2Pz {hf;occ,1,1,1,,1;wf,7,5,1}      !scf for 2Pz
-{multi;occ,1,1,1,,1;            !casscf with minmal active space+{multi;occ,1,1,1,,1;            !casscf with minimal active space
 wf,7,2,1;wf,7,3,1;wf,7,5,1}     !average 2P states wf,7,2,1;wf,7,3,1;wf,7,5,1}     !average 2P states
 {ci;wf,7,2,1;noexc;save,5000.2} !save casscf vector for 2Px state {ci;wf,7,2,1;noexc;save,5000.2} !save casscf vector for 2Px state