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spin-orbit-coupling [2025/11/14 10:01] – save to file 2 not file 1 dollspin-orbit-coupling [2026/02/05 15:16] (current) – doll
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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