Molcas Forum

bass

Member

Registered: 2018-12-05

Posts: 11

L-edge calculation

Dear all,
I performed L-edge calculations of [Co(CN)6]-4 complex with the following conditions:

> export MOLCAS_MEM=5000
> export MOLCAS_PRINT=2
> export MOLCAS_MOLDEN=ON


 &SEWARD &END
Title
[Co(CN)6]-4
Basis set
Co.ano-rcc...6s5p3d2f1g.
Co      -0.000008   -0.000039    0.000021 /Angstrom
End of basis
Basis set
N.ano-rcc...4s3p2d1f.
 N1     -0.001436    0.012466    3.628136  /Angstrom
 N2      0.012389    3.504059    0.012317  /Angstrom
 N3      3.628145    0.012347   -0.001223  /Angstrom
 N4      0.001324   -0.012428   -3.628154  /Angstrom
 N5     -0.012194   -3.504119   -0.012527  /Angstrom
 N6     -3.628201   -0.012257    0.001434  /Angstrom
End of basis
Basis set
C.ano-rcc...4s3p2d1f.
 C1      0.000936    0.006459    2.466407  /Angstrom
 C2      0.007621    2.343957    0.007660  /Angstrom
 C3      2.466416    0.006347    0.001053  /Angstrom
 C4     -0.001017   -0.006454   -2.466425  /Angstrom
 C5     -0.007504   -2.344017   -0.007791  /Angstrom
 C6     -2.466471   -0.006322   -0.000909  /Angstrom
End of basis
Cholesky
Douglas-Kroll
AMFI
SDipole
End of input
 
/* &SCF &END   ! Needed to generate starting oribtals
Charge
-4
UHF
ZSPIN 
1
IVO 
End of input */

>> COPY $CurrDir/file1.JobIph $Project.JobIph

 &RASSCF &END
* Say MOLCAS to reuse previous wavefunction. Should be commented for the first run
JobIph
PRSP   
Symmetry
 1
Frozen
 46
Inactive
 0
Ras1
 3
Ras2
 5
Ras3
 5
Nactel
 17 1 4
Spin
 4
Ciroot
 115 115 1
* Stays always the same
MaxOrb
 1
Alter
  7
 1  3  47
 1  4  48
 1  5  49
 1  28 51
 1  29 52
 1  36 53
 1  37 54
End of Input
 
* Copy the converged wavefunction back to parent directory
> > COPY $Project.JobIph $CurrDir/$Project.JobIph

but no any 2p to edge transitions happend. is there any problem in my input?

thanks so much

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: L-edge calculation

Maybe you need to restrict rotations of the 2p orbitals, or maximum occupation. See the HEXS and SUPSym keywords in RASSCF.

bass

Member

Registered: 2018-12-05

Posts: 11

Re: L-edge calculation

but i check on the active space in output no any rotation of 2p!!
do you think there is any other reason?
does the pi bock-donation can affected on the decreasing of occupation?
Tanks again

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: L-edge calculation

Do you have the 2p orbitals in RAS1? In that case I guess you want to use the HEXS keyword, otherwise you will always have the states with full occupation of RAS1 orbitals, and those will be much lower in energy than anything with a hole there, so you would need to compute very many roots to reach them.

bass

Member

Registered: 2018-12-05

Posts: 11

Re: L-edge calculation

yes, exactly
Tank you very much