Dear all,
I work with crystal containing potassium and bromine atoms. I have tried with B3lyp, B3p86, cam-b3lyp like methods with many basis sets. But the gaussian is not running showing error. I hope the method and basis sets not suits the atom's nature. Kindly suggest me some methods along with basis sets which suits my crystals.
Thank you in advance.
It is always reasonably to start with PBE or even LDA
Basis Set Exchange https://bse.pnl.gov/bse/portal
Yes, you should definitely name the basis set you are using. Since Br has many electrons you have to use a ECP basis set for it (like LANL2DZ, implemented in Gaussian) or one of the non-standard, all-electron basis sets like WTBS (though it will make the calculations very expensive). See http://www.gaussian.com/g_tech/g_ur/k_gen.htm for explanation on ho to use it. If you have more problems, please post last 10 lines of your output to get quicker help.
The choice of DFT functional looks OK.
Dear Venkatesan
B3LYP with 631G(d,p) basis set.
AUG-cc-pVTZ dunning basis set
Dear Venkatesan
please use plain wave baisis set to calculate crystal structeure with ABINIT code.
It depends. What is the error?
You could see on gaussian site the limitations of each basis set and functional, but potassium and bromine are recognized by 6-311+G normally. Also, the functional that you will use depends of the system studied.
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