CCL:G: Absorption spectrum of Tin atom involved molecule
- From: "Sourabh Kumar"
<sourabhkumar10021997#%#gmail.com>
- Subject: CCL:G: Absorption spectrum of Tin atom involved
molecule
- Date: Wed, 1 Jul 2020 11:24:54 -0400
Sent to CCL by: "Sourabh Kumar" [sourabhkumar10021997 .. gmail.com]
Hi everyone,
I am trying to do absorption spectrum calculations of a Tin atom
involved molecule(containing S, C, O and hydrogen atoms too) with the
level of a theory of PBE/LANL2DZ ECP Gen. But the spectra it is
producing is of very less oscillator strength. I have also tried many
other methods like B3LYP, B97, BLYP, BHHLYP, wB97, wB97M with user-
defined basis sets from basissetexchange.com but still, the oscillator
strength is very week.
I have used Qchem, orca and also Gaussian but from all, I am getting
very weak oscillator strength.
Could anyone please suggest what should I do here to solve this
problem.
Sourabh Kumar
sourabhkumar10021997]_[gmail.com
University of Bremen