SHADE3 server: a streamlined approach to estimate H-atom anisotropic displacement parameters using periodic ab initio calculations or experimental information

TY - JOUR

T1 - SHADE3 server

T2 - a streamlined approach to estimate H-atom anisotropic displacement parameters using periodic ab initio calculations or experimental information

AU - Madsen, Anders Østergaard

AU - Hoser, Anna Agnieszka

PY - 2014

Y1 - 2014

N2 - A major update of the SHADE server (http://shade.ki.ku.dk) is presented. In addition to all of the previous options for estimating H-atom anisotropic displacement parameters (ADPs) that were offered by SHADE2, the newest version offers two new methods. The first method combines the original translation-libration-screw analysis with input from periodic ab initio calculations. The second method allows the user to input experimental information from spectroscopic measurements or from neutron diffraction experiments on related structures and utilize this information to evaluate ADPs of H atoms. Tools are provided to set up the ab initio calculations and to derive the internal motion from the calculations. The new server was tested on a range of compounds where neutron diffraction data were available. In most cases, the results are significantly better than previous estimates, and for strong hydrogen bonds in proton sponges, the ab initio calculations become crucial.

AB - A major update of the SHADE server (http://shade.ki.ku.dk) is presented. In addition to all of the previous options for estimating H-atom anisotropic displacement parameters (ADPs) that were offered by SHADE2, the newest version offers two new methods. The first method combines the original translation-libration-screw analysis with input from periodic ab initio calculations. The second method allows the user to input experimental information from spectroscopic measurements or from neutron diffraction experiments on related structures and utilize this information to evaluate ADPs of H atoms. Tools are provided to set up the ab initio calculations and to derive the internal motion from the calculations. The new server was tested on a range of compounds where neutron diffraction data were available. In most cases, the results are significantly better than previous estimates, and for strong hydrogen bonds in proton sponges, the ab initio calculations become crucial.

KW - ab initio calculations

KW - atomic vibrations

KW - computer programs

KW - hydrogen atoms

KW - web servers

U2 - 10.1107/s1600576714022973

DO - 10.1107/s1600576714022973

M3 - Journal article

AN - SCOPUS:84913572952

SN - 0021-8898

VL - 47

SP - 2100

EP - 2104

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

IS - 6

ER -