I am getting the following error in orca
"SCF orbitals not available for element 75(Re)"
what is the cause of this error and how to resolve it ?
Dear Rishu Khurana,
Could you paste of your input file? It may be a basis set problem.
I just performed a very simple test using the B3LYP/def2-SVP and a Rhenium dimer and the calculation finished succesfully with Orca 4.2.1.
I also performed the same calculation using the relativistic correction ZORA (as shown below) and the SCF also converged nicely.
! B3LYP ZORA ZORA-def2-SVP SARC/J
% basis
NewGTO Re "SARC-ZORA-SVP" end
end
Best,
Felippe
Thanks @Felippe Colombari
I am doing CASSCF calculations.
This is the corresponding input.
%pal nprocs 24 end
!def2-TZVPP def2/JK SOMF(1X) PATOM RIJCOSX tightscf
%maxcore 12000
%casscf nel 3
norb 5
nroots 10,40
mult 4,2
Actorbs dorbs
rel
dosoc true
GTensor true # make g-tensor calculations
NDoubGTensor 10
end
end
*xyz 0 4
Re -1.020513 2.433742 5.113867
Br 1.449523 2.186894 5.035127
Br -1.374812 0.251291 6.224802
Br -0.869716 3.606113 7.314705
O -0.984950 4.253855 4.234608
Br -1.263120 1.363694 2.859358
O -2.997971 2.847167 5.061374
C -2.138388 4.838613 4.069894
C -3.338095 3.999390 4.559493
O -2.295888 5.929123 3.581810
O -4.471204 4.402185 4.489670
*
Dear Rishu Khurana,
I tried to run your input file and got the same error you reported.
On the other hand, I remember reading in orca documentation that it is often necessary to use some preconverged wavefunction as an input for CASSCF calculations.
As a test, I ran a single-point HF calculation (input 1) and use the resulting .gbw file as the input for the CASSCF (input 2). The second job apparently started fine, without that error (I reduced the basis set and kill the job after a few minutes since I tested in my laptop).
* input 1:
%pal nprocs 2 end
!def2-SVP def2/JK RIJK tightscf
%maxcore 1200
*xyzFile 0 4 complex.xyz
* input 2:
%pal nprocs 2 end
!def2-SVP def2/JK SOMF(1X) PATOM RIJCOSX tightscf MOREAD
%moinp "re_scf.gbw"
%maxcore 1200
% casscf nel 3
norb 5
nroots 10,40
mult 4,2
Actorbs dorbs
rel
dosoc true
GTensor true # make g-tensor calculations
NDoubGTensor 10
end
end
*xyzFile 0 4 complex.xyz
I am not experienced in CASSCF calculations, so this initial SCF calculation may be trickier... but hope it helps!
Best,
Felippe
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