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spin-orbit-coupling [2025/07/23 06:54] – Document HDF5 dump support koehnrobertspin-orbit-coupling [2026/02/05 15:16] (current) – doll
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 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
  
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 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>
  
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 ! !
 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;
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 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;
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 {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
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 ! !
 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;
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 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;
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 {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