Research data downloads
The TABS database of 1641 molecules
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A zip file
with all 1641 xyz files. The files are numbered M0001.xyz, ... The molecule numbers correspond to
the PDF file which contains the Cartesian coordinates, a ball-and-stick diagram and some properties
for each molecule. Please note that the molecule names in the PDF file are correct
but there are some naming mistakes in the xyz files. This database was described in:
TABS: A database of molecular structures.
S. A. Blair and A. J. Thakkar.
Comput. Theor. Chem., 1043, 13-16 (2014).
Cartesian coordinates of low-energy minima of formic acid clusters
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Zip file of Cartesian coordinates for low-energy minima of trimers, tetramers, pentamers and hexamers of formic acid as described in:
Structures of the formic acid trimer.
A. K. Roy and A. J. Thakkar.
Chem. Phys. Lett., 386, 162-168 (2004).
Does the most stable formic acid tetramer have pi stacking or
C--H...O interactions?
A. Karpfen and A. J. Thakkar.
J. Chem. Phys., 124, 224313 (2006).
Small clusters of formic acid: Tests and applications of density
functional theory with dispersion-correcting potentials.
A. J. Thakkar.
Chem. Phys. Lett. 560, 71-74 (2013).
A dispersion-corrected density functional theory study of hexamers of
formic acid.
S. P. McCarthy, A. K. Roy, S. Kazachenko and A. J. Thakkar.
Can. J. Chem. 91, 527-528 (2013).
Atomic Hartree-Fock wave functions in Slater-type basis sets
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Zip file of
Analytical Hartree-Fock wave functions subject to cusp and asymptotic
constraints, He to Xe, Li+ to Cs+,
H- to I-
as described in:
T. Koga, K. Kanayama, S. Watanabe and A.J. Thakkar,
Int. J. Quantum Chem., 71, 491-497 (1999).
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Zip file of
Analytical Hartree-Fock wave functions for the atoms Cs to Lr
as described in:
T. Koga, K. Kanayama, T. Watanabe, T. Imai and A.J. Thakkar,
Theor. Chem. Acc. 104, 411-413 (2000).
Contracted Gaussian basis sets in general G98/G03/G09 format
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Zip file of GTF basis sets for
H to Ne
as described in:
Double and quadruple zeta contracted Gaussian basis sets for
hydrogen through neon
A.J. Thakkar, T. Koga, M. Saito and R.E. Hoffmeyer,
Int. J. Quant. Chem. Symp. 27, 343-354 (1993).
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Zip file of GTF basis sets for Na to Ar as described in:
Contracted Gaussian basis sets for sodium through argon
T. Koga, M. Saito, R.E. Hoffmeyer and A.J. Thakkar,
J. Mol. Struct. (Theochem) 306, 249-260 (1994)
and
Geometries and multipole moments of AlH4-,
SiH4, PH3, H2S and HCl
R.J. Doerksen, A.J. Thakkar, T. Koga and M. Hayashi,
J. Mol. Struct. (Theochem), 488, 217-221 (1999).
Software
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Fortran syntax, indent, and ftplugin files for vim.
The latest official versions are available from the repository for
the vim text editor.
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Fortran subroutines for N2He PES
including vibrational motion of N2 as described in:
Vibrational deactivation of N2 (v=1) by
inelastic collisions with 3He and 4He: An
experimental and theoretical study.
J.P. Reid, A.J. Thakkar, P.W. Barnes,
E.F. Archibong, H.M. Quiney and C.J.S.M. Simpson,
J. Chem. Phys. 107, 2329-2339 (1997).