Molcas Forum

rishu

Member

Registered: 2020-10-03

Posts: 23

Relaxation mechanism for non-Kramers ion

Dear team

I am doing calculation for getting ab initio blocking barrier for a complex with non-Kramer ion.

So, in the output, I am getting :

MATRIX ELEMENTS BETWEEN STATES WITH OPPOSITE MAGNETIZATION
in cases with even number of electrons, these values cannot be used
check the tunnelling splitting instead
------------------------------------------------------------------------------------------------
 Mult.|     Matrix Element     |             Complex VALUE             |        AVERAGE        |
------|------------------------|---------Real------------imaginary-----|-----------------------|
   1. | < 1.1+ | mu_X | 1.1+ > | -0.14415717055E-16 -0.21081539473E-15 |                       |
   1. | < 1.1+ | mu_Y | 1.1+ > | -0.20377049072E-16  0.30193928868E-15 |    0.863071142351E-02 |
   1. | < 1.1+ | mu_Z | 1.1+ > | -0.25892134271E-01 -0.23094608740E-15 |                       |
   1. | < 1.1+ | mu_X | 1.1- > | -0.24745102399E-16  0.41370913852E-17 |                       |
   1. | < 1.1+ | mu_Y | 1.1- > |  0.39823735248E-17  0.24520858621E-16 |    0.475125084535E-16 |
   1. | < 1.1+ | mu_Z | 1.1- > | -0.91940344227E-16 -0.11090467076E-16 |                       |
------|------------------------|---------------------------------------|-----------------------|
   2. | < 2.1+ | mu_X | 2.1+ > |  0.12638334543E-04 -0.20114911625E-15 |                       |
   2. | < 2.1+ | mu_Y | 2.1+ > | -0.14586426706E-02  0.30143658733E-15 |    0.664112756948E+00 |
   2. | < 2.1+ | mu_Z | 2.1+ > | -0.19908669898E+01 -0.24752829193E-15 |                       |
   2. | < 2.1+ | mu_X | 2.1- > | -0.38006368343E-17 -0.79888825174E-16 |                       |
   2. | < 2.1+ | mu_Y | 2.1- > | -0.26020852140E-17  0.66326648531E-17 |    0.300333524509E-16 |
   2. | < 2.1+ | mu_Z | 2.1- > |  0.00000000000E+00 -0.29960552474E-17 |                       |
------|------------------------|---------------------------------------|-----------------------|
   3. | < 3.0  | mu_X | 3.0  > | -0.68813360801E-09 -0.19145903556E-15 |                       |
   3. | < 3.0  | mu_Y | 3.0  > |  0.84119908215E-07  0.30091206357E-15 |    0.385545993803E-04 |
   3. | < 3.0  | mu_Z | 3.0  > |  0.11557899010E-03 -0.37491642394E-15 |                       |
------|------------------------|---------------------------------------|-----------------------|

It is mentioned that check the tunnelling splitting but where is it printed in the output. I am not getting that ?
Can anyone help in this regard.

rishu

Member

Registered: 2020-10-03

Posts: 23

Re: Relaxation mechanism for non-Kramers ion

I got it. Thanks.