Dear all,
I am using ORCA v.4.2.1 for calculating the g-tensors and I am importing the results to EasySpin using the orca2easyspin-function. When I am using DFT everything works fine. However, when I calculate the g-tensor with CAS-SCF pepper terminates with an error:
Error using eulang
eulang: Determinant of rotation matrix is +0.000, deviates too much from +1!
Rescale argument to R/det(R)^(1/3) if result wanted.
Error in orca2easyspin
Is there any possibility to fix this issue by hand?
Thank you and all the best,
Urwald
Error in orca2easyspin - rotation matrix
-
Stefan Stoll
- EasySpin Creator
- Posts: 1053
- Joined: Mon Jul 21, 2014 10:11 pm
- Location: University of Washington
Re: Error in orca2easyspin - rotation matrix
Which EasySpin version are you using?
Also, please post the .prop file from your calculation, as well as the relevant sections from the ORCA output file.
Also, please post the .prop file from your calculation, as well as the relevant sections from the ORCA output file.
Re: Error in orca2easyspin - rotation matrix
Hi Stefan,
I am using EasySpin 5.2.28. As an example I am using the [FeFCl5]3- complex, which has a sixtet ground state. I attached the corresponding .prop file of the CAS(5,5) calculation.
Some relevant informations from the output:
I just did some tests and it might be a problem with the .prop file, since also certain ORCA stand-alone programms do not recognize g- or D-tensors written to the .prop file.
Best,
Urwald
I am using EasySpin 5.2.28. As an example I am using the [FeFCl5]3- complex, which has a sixtet ground state. I attached the corresponding .prop file of the CAS(5,5) calculation.
Some relevant informations from the output:
Code: Select all
--------------------------------------------
ZERO-FIELD SPLITTING
(2ND ORDER SPIN-ORBIT COUPLING CONTRIBUTION)
--------------------------------------------
Second order D-tensor: component '0'
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
Second order D-tensor: component '-'
2.520570 0.000209 0.023864
0.000209 2.534509 -0.000344
0.023864 -0.000344 2.493718
Second order D-tensor: component '+'
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
Raw matrix (cm-1):
2.520570 0.000209 0.023864
0.000209 2.534509 -0.000344
0.023864 -0.000344 2.493718
Eigenvalues (cm-1):
2.534509 2.534528 2.479760
Eigenvalues (traceless) (cm-1):
0.018243 0.018262 -0.036506
Eigenvectors:
0.319590 0.801899 -0.504797
-0.927316 0.374206 0.007359
0.194799 0.465755 0.863207
Euler angles w.r.t. molecular frame (degrees):
67.3032 30.3214 0.8352
D = -0.054759 cm-1
E/D = 0.000171
Individual contributions to D-tensor:
Block Mult Root D E
0 6 0 0.000 0.000
1 4 0 0.854 0.067
1 4 1 -0.324 0.456
1 4 2 -0.364 -0.364
1 4 3 -0.042 -0.042
1 4 4 -0.000 -0.000
1 4 5 -0.000 0.000
1 4 6 -0.000 0.000
1 4 7 -0.004 0.009
1 4 8 0.014 0.002
1 4 9 -0.000 -0.000
1 4 10 -0.000 -0.000
1 4 11 -0.087 0.104
1 4 12 0.192 0.009
1 4 13 -0.000 0.000
1 4 14 -0.834 -0.834
1 4 15 -0.414 0.548
1 4 16 1.031 0.067
1 4 17 -0.000 -0.000
1 4 18 0.004 0.001
1 4 19 -0.001 0.002
1 4 20 -0.000 -0.000
1 4 21 0.006 0.000
1 4 22 -0.003 0.003
1 4 23 -0.000 -0.000
Norm of projected state 0 of the effective Hamiltonian: 0.999293
Norm of projected state 1 of the effective Hamiltonian: 0.999293
Norm of projected state 2 of the effective Hamiltonian: 0.999319
Norm of projected state 3 of the effective Hamiltonian: 0.999319
Norm of projected state 4 of the effective Hamiltonian: 0.999332
Norm of projected state 5 of the effective Hamiltonian: 0.999332
WARNING: If the projections have norms significantly smaller than 1, the effective Hamiltonian might not be very meaningful!
--------------------------------------------------------
ZERO-FIELD SPLITTING
(EFFECTIVE HAMILTONIAN SPIN-ORBIT COUPLING CONTRIBUTION)
--------------------------------------------------------
Effective Hamiltonian from projected relativistic states and relativistic energies:
Real part:
0 1 2 3 4 5
0 0.084604 0.129415 -0.027168 -0.000093 -0.000127 -0.000000
1 0.129415 0.249295 0.081872 -0.036367 0.000000 -0.000127
2 -0.027168 0.081872 0.331613 -0.000000 -0.036367 0.000093
3 -0.000093 -0.036367 -0.000000 0.331613 -0.081872 -0.027168
4 -0.000127 0.000000 -0.036367 -0.081872 0.249295 -0.129415
5 -0.000000 -0.000127 0.000093 -0.027168 -0.129415 0.084604
Image part:
0 1 2 3 4 5
0 -0.000000 0.002080 -0.000724 0.000005 0.000006 0.000000
1 -0.002080 -0.000000 0.001311 -0.000978 0.000000 0.000006
2 0.000724 -0.001311 -0.000000 0.000000 -0.000978 -0.000005
3 -0.000005 0.000978 -0.000000 0.000000 -0.001311 -0.000724
4 -0.000006 -0.000000 0.000978 0.001311 0.000000 -0.002080
5 -0.000000 -0.000006 0.000005 0.000724 0.002080 -0.000000
Raw matrix (cm-1):
0.030497 0.000230 0.028940
0.000230 0.047654 -0.000465
0.028940 -0.000465 -0.002093
Eigenvalues (cm-1):
0.047409 0.047664 -0.019014
Eigenvalues (traceless) (cm-1):
0.022057 0.022311 -0.044367
Eigenvectors:
-0.855050 0.119263 -0.504645
-0.142629 -0.989746 0.007758
-0.498545 0.078610 0.863292
Euler angles w.r.t. molecular frame (degrees):
-8.9606 30.3117 0.8807
D = -0.066551 cm-1
E/D = 0.001910
Individual contributions to D-tensor:
Block Mult Root D E
0 6 0 0.000 0.000
1 4 0 -0.503 0.519
1 4 1 1.021 0.008
1 4 2 -0.364 -0.364
1 4 3 -0.042 -0.042
1 4 4 -0.000 -0.000
1 4 5 0.000 0.000
1 4 6 0.000 -0.000
1 4 7 0.021 0.001
1 4 8 -0.009 0.010
1 4 9 -0.000 -0.000
1 4 10 0.000 -0.000
1 4 11 0.224 0.000
1 4 12 -0.108 0.108
1 4 13 0.000 -0.000
1 4 14 -0.834 -0.834
1 4 15 1.214 0.006
1 4 16 -0.599 0.610
1 4 17 0.000 0.000
1 4 18 -0.002 0.002
1 4 19 0.005 0.000
1 4 20 -0.000 -0.000
1 4 21 -0.003 0.003
1 4 22 0.006 0.000
1 4 23 -0.000 -0.000
*** Storing geometry in DTensor axis frame as fecl6.CAS_DTensor_HEFF_rotated.xyz ***
--------------
KRAMERS PAIR 1
--------------
Matrix elements Re<1|S|1> -1.074197 0.016558 1.839078
Matrix elements Re<1|S|2> -0.639785 0.010116 1.092145
Matrix elements Im<1|S|2> 0.165944 -0.001177 -0.283411
Matrix elements Re<1|L|1> -0.000285 0.000004 0.000488
Matrix elements Re<1|L|2> -0.000170 0.000003 0.000290
Matrix elements Im<1|L|2> 0.000044 -0.000000 -0.000075
-------------------
ELECTRONIC G-MATRIX
-------------------
g-matrix:
-2.562446 -0.664632 -4.302340
0.040516 0.004712 0.066319
4.374227 1.135108 7.365818
g-factors:
0.005620 0.005635 10.010075 iso = 3.340443
g-shifts:
-1.996699 -1.996685 8.007756 iso = 1.338124
Orientation:
X -0.1143051 0.8557266 0.5046447
Y 0.9905559 0.1368901 -0.0077577
Z -0.0757193 0.4989920 -0.8632923
Notes: (1) The g-matrix conforms to the "BgS" spin Hamiltonian convention.
(2) The principal values are square roots of the eigenvalues of g*gT
(3) Orientations are eigenvectors of g*gT written as column vectors
(4) Tensor is right-handed
-----------------------------------
ELECTRONIC G-MATRIX: S contribution
-----------------------------------
g-matrix:
-2.562107 -0.664544 -4.301770
0.040510 0.004712 0.066310
4.373648 1.134958 7.364842
g-factors:
0.005620 0.005634 10.008749 iso = 3.340001
g-shifts:
-1.996700 -1.996685 8.006430 iso = 1.337682
Orientation:
X -0.1143097 0.8557260 0.5046447
Y 0.9905551 0.1368954 -0.0077577
Z -0.0757220 0.4989916 -0.8632923
Notes: (1) The g-matrix conforms to the "BgS" spin Hamiltonian convention.
(2) The principal values are square roots of the eigenvalues of g*gT
(3) Orientations are eigenvectors of g*gT written as column vectors
(4) Tensor is right-handed
-----------------------------------
ELECTRONIC G-MATRIX: L contribution
-----------------------------------
g-matrix:
-0.000339 -0.000088 -0.000570
0.000005 0.000001 0.000009
0.000579 0.000150 0.000976
g-factors:
0.000001 0.000001 0.001326 iso = 0.000442
g-shifts:
-2.002319 -2.002319 -2.000993 iso = -2.001877
Orientation:
X -0.1009205 0.8574389 0.5045925
Y 0.9925648 0.1214623 -0.0078802
Z -0.0680458 0.5000455 -0.8633217
Notes: (1) The g-matrix conforms to the "BgS" spin Hamiltonian convention.
(2) The principal values are square roots of the eigenvalues of g*gT
(3) Orientations are eigenvectors of g*gT written as column vectors
(4) Tensor is right-handed
-------------------------------------------------------------------------------------------
TRANSITION MAGNETIC DIPOLE CONTRIBUTIONS
(theta is the angle between the gz component of the lowest and the nth Kramers pairs)
-------------------------------------------------------------------------------------------
Ms States Energy M2 MX MY MZ theta
(cm-1) (au**2) (au) (au) (au) (Deg)
-------------------------------------------------------------------------------------------
0 0 0.00 0.00000032 0.00028495 0.00000446 0.00048788 180.00
0 1 0.00 0.00000012 0.00017529 0.00000274 0.00029934 180.00
1 1 0.00 0.00000032 0.00028495 0.00000446 0.00048788 180.00
----------------------------------------------
ELECTRONIC G-MATRIX FROM EFFECTIVE HAMILTONIAN
----------------------------------------------
Spin multiplicity = 6
g-matrix:
2.002018 0.000000 0.000000
0.000000 2.002018 0.000000
0.000000 0.000000 2.002018
g-factors:
2.002018 2.002018 2.002019 iso = 2.002018
g-shifts:
-0.000301 -0.000301 -0.000301 iso = -0.000301
Orientation:
X -0.5108070 -0.2188438 -0.8313745
Y -0.1425724 0.9752302 -0.1691129
Z 0.8477909 0.0321470 -0.5293555
Notes: (1) The g-matrix conforms to the "BgS" spin Hamiltonian convention.
(2) The principal values are square roots of the eigenvalues of g*gT
(3) Orientations are eigenvectors of g*gT written as column vectors
(4) Tensor is right-handed
Best,
Urwald
- Attachments
-
- fefcl5.prop
- (1 KiB) Downloaded 110 times
-
Stefan Stoll
- EasySpin Creator
- Posts: 1053
- Joined: Mon Jul 21, 2014 10:11 pm
- Location: University of Washington
Re: Error in orca2easyspin - rotation matrix
Indeed, the CAS-SCF g-tensor is not stored in the .prop file, even though it should. The .prop file contains a list of entries with IDs. The standard-SCF-based g tensor has ID 5, and the CAS-SCF g-tensor has ID 23. In your file, there is no entry with ID 5, and there is an entry with ID 23 that has all zeroes.
This looks like an ORCA bug, so it's best to submit this issue on the ORCA forum.
We'll improve the error message in EasySpin for this case.
This looks like an ORCA bug, so it's best to submit this issue on the ORCA forum.
We'll improve the error message in EasySpin for this case.
Re: Error in orca2easyspin - rotation matrix
Dear Stefan,
thank you very much for your helpful suggestions.
Best,
Urwald
thank you very much for your helpful suggestions.
Best,
Urwald