[ADF-LIST] ADFlist Digest, Vol 80, Issue 7

Marcel Swart (GMail) marcel.swart at gmail.com
Sat Feb 27 10:22:28 CET 2021

The best is to use S12g/TZ2P, as we have shown in recent years.
Alternatively, you can use the OPBE/TZP parameters from Noodleman and co-workers.

W. Han, and L. Noodleman
"Structural model studies for the high-valent intermediate Q of methane monooxygenase from broken-symmetry density functional calculations"
Inorganica Chimica Acta 2008, 361, 973-986
DOI: 10.1016/j.ica.2007.06.007 

W. Han, T. Liu, T. Lovell, and L. Noodleman
"DFT calculations of57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase"
J. Comput. Chem. 2006, 27, 1292-1306
DOI: 10.1002/jcc.20402

M. Güell, M. Solà and M. Swart
"Spin-state splittings of iron(II) complexes with trispyrazolyl ligands"
Polyhedron 2010, 29, 84-93
DOI: 10.1016/j.poly.2009.06.006

> On 26 Feb 2021, at 18:34, adflist-request at scm.com wrote:
> I am new to the ADF. how can I calculate for the Mossbauer spectra for
> molecules like ferrocene derivatives, please suggest  what parameter I have
> to set like XC and basis sets
> -- 
> Dr. Mussuvir Pasha K M
> Department of chemistry/ Industrial chemistry
> Vijayanagara Sri Krishnadevaraya University
> Ballari 583105
> Phone: 9880078302

Marcel Swart
ICREA Research Professor at University of Girona
Director of Institut de Química Computacional i Catàlisi

Univ. Girona, Campus Montilivi (Ciències)
c/ M.A. Capmany 69
17003 Girona, Spain

www.marcelswart.eu <http://www.marcelswart.eu/>
marcel.swart at gmail.com <mailto:marcel.swart at gmail.com>

addressbook://www.marcelswart.eu/MSwart.vcf <addressbook://www.marcelswart.eu/MSwart.vcf>
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