Introduction to Computational Quantum Chemistry
Lesson 11: ADF
Martin Novák (NCBR) Response properties: NMR 2. prosince 2014 1 / 7
Amsterdam Density Functional
"user-friendly DFT software for chemists"
https://www.scm.com/
Free trial licence for 30 days
The licence for our clusters expires 20. December (negotiations
under way, full licence coming no time soon)
GUI available only at wolf23
Martin Novák (NCBR) Response properties: NMR 2. prosince 2014 2 / 7
Introduction
Very fast code
Uses Slater-type basis functions
Functionalities:
Optimizations
Response properties (NMR, EPR, UV-VIS, IR, Mössbauer..)
NOCV
EDA
COSMO model of solvation
ZORA scalar and spin-orbit relativistic approach
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GUI
Nice and clear interface
adfinput
adfview
adfoutput
Only single licence
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Running ADF jobs
Input: keywords in blocks
adf {-n nproc} < input.adf > output.out
nmr {-n nproc} < input_nmr.adf > output_ nmr.out
INFINITY takes care of the number of CPUs
Tape files: binaries containing the orbitals
http://www.scm.com/Doc/Doc2014/ADF/
ADFUsersGuide/page262.html#keyscheme%20SAVE
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NMR
TAPE10 is required
Separate input file with NMR keywords
http://www.scm.com/Doc/Doc2014/ADF/
ADFUsersGuide/page188.html
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SCF calculations
Use the prepared input files distributed in IS
Write the molecular geometry in same format as .xyz (Å)
Bond lengths:
HCl(scalar): 1.276930
HI(scalar) : 1.606800
HCl(SO): 1.276467
HI(SO): 1.609681
Martin Novák (NCBR) Response properties: NMR 2. prosince 2014 7 / 7
NMR calculations
Calculate the NMR properties of hydrogen in HI and HCl
For relativity use ZORA Scalar and ZORA Spin-Orbit
approximations
Compare the Experimental, Nonrelativistic, ECP, and Two
component approach
Chemical shielding for benzene 1H nuclei:
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