hello
i want to calculate optical properties of lanthanide complexes with gaussian 09.
so i take a basis sites of lanthanide atoms from this site:
https://bse.pnl.gov/bse/portal
but i found problem in the pseudopotential
please
how i can put the pseudopotential in the inputs file of gaussian???
thanks
What type of problem did you found? You can simply define the ECP in your input file e.g.,
#p UB3LYP/genecp ......
Title
0 1
Coordinates
La 0
LANL2DZ
**********
P O C H 0
6-31G(d,p)
***********
La 0
LANL2DZ
Hope this helps...
What type of problem did you found? You can simply define the ECP in your input file e.g.,
#p UB3LYP/genecp ......
Title
0 1
Coordinates
La 0
LANL2DZ
**********
P O C H 0
6-31G(d,p)
***********
La 0
LANL2DZ
Hope this helps...
helle
thank you Mr. Debasish Mandal for you proposition but Ican use LANL2DZ just with La
wihe the all lanthanide atomes no
I have a bige problem withe pseudopotential in the lanthanide atomes
thanks
Probably the basis set and ECP is not available in Gaussian Library. You can copy and paste ECP for La from any other basis set library.
yes i did this thing
at the firte I copy and paste basis set from the : CRENBL ECP EMSL
but the calcultaion did not converged because i have to add pseudopotential
and I dont konw how i can add the pseudopotential
In general, Gaussian in not a good option for doing solid state calculations because it's not written for solid state calculations and pseudopotential method. My suggestion is choosing a solid state package.
Hello Benissa,
I am not shure what you need to know. do You have a technical problem in telling the software to utilize a basis set with preudopotentials from the EMSL data base? Or do you have a convergence problem in running you computations?
Maybe you can show us your input files?
Do you use the Gen keyword together with pseudo=read? And did you not forget to specify ALL the basis set and the core potential parameters for ALL atoms in your complex? For a mixed basis set with a core potential only on lathanides you have to specify which basis to use on which atoms below your structure in the input file.
If you study a molecular complex the gaussian software is good to go with. If your system is an extended solid, then (like Narges Masoumi pointed out) you might consider using another software like Gpaw, which you need not to purchace:
https://wiki.fysik.dtu.dk/gpaw/algorithms.html
Best regards
Sebastian
helleo Mr Sebastian Krapf
thank you for your answer I fond a solution of my problem
I used:
#p opt ub3lyp scf=qc geom=connectivity Pseudo=SHC integral=DKH gen
and EMSL
thanks
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