Research data downloads

Data is in ASCII files with PC-style LF CR line endings. Collections of related data files are compressed into zip archives. Data files can be extracted from the zip archives using InfoZip's free UnZip program available for many platforms including DOS, Win3.x, Win9x, WinNT, OS/2 and many flavors of UNIX. If you unzip the archives on a UNIX platform which requires LF line endings, don't forget the -a switch. Mac users will have to convert the line endings to CR only. Documents are in Adobe's Portable Document Format (PDF). They can be read and printed with the free Adobe Acrobat Reader.

Documents

• Noranda award lecture in PDF format (13kb)
• Supplementary material for "Quadrupole and octopole moments of heteroaromatic rings". R.J. Doerksen and A.J. Thakkar, J. Phys. Chem. A, 103, 10009-10014 (1999). The moments are with respect to these molecular coordinates.
• Supplementary material for "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).

Potential energy surfaces

• N₂He PES including vibrational motion of N₂. 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).

Molecular geometries

All geometries are in xyz files with the coordinates given in atomic units. Beware that some programs expect coordinates in Angstroms.

• MP2/6-31G(d) geometries of benzene and 12 azines R.J. Doerksen and A.J. Thakkar, Int. J. Quant. Chem. Symp. 30, 421-430 (1996).
• MP2/6-31G(d) geometries of pyrrole and 9 azoles N. El-Bakali Kassimi, R.J. Doerksen and A.J. Thakkar, J. Phys. Chem. 99, 12790-12796 (1995).
• MP2/6-31G(d) geometries of furan and 9 oxazoles N. El-Bakali Kassimi, R.J. Doerksen and A.J. Thakkar, J. Phys. Chem. 100, 8752-8757 (1996).
• MP2/6-31G(d) geometries of 87 five- and six-membered azaboracycles R.J. Doerksen and A.J. Thakkar, Journal of Physical Chemistry A, 102, 4679-4686 (1998). R.J. Doerksen and A.J. Thakkar, Journal of Physical Chemistry A, 103, 2141-2151 (1999).
• MP2/[11s8p3d2f1g,4s3p2d1f] geometries of third-period hydrides R.J. Doerksen, A.J. Thakkar, T. Koga and M. Hayashi, J. Mol. Struct. (Theochem), 488, 217-221 (1999).
• Coordinates used for the multipole moments reported in R.J. Doerksen and A.J. Thakkar, J. Phys. Chem. A, 103, 10009-10014 (1999).

GTF basis sets

All GTF basis sets are in general Gaussian-9x format.

• Double zeta and quadruple zeta basis sets for H to Ne. A.J. Thakkar, T. Koga, M. Saito and R.E. Hoffmeyer, Int. J. Quantum Chem. Symp. 27, 343-354 (1993).
• [6s4p] and [6s5p] double zeta basis sets for Na to Ar. T. Koga, M. Saito, R.E. Hoffmeyer and A.J. Thakkar, J. Mol. Struct. (Theochem) 306, 249-260 (1994).
• Quadruple zeta basis sets for Na to Ar. R.J. Doerksen, A.J. Thakkar, T. Koga and M. Hayashi, J. Mol. Struct. (Theochem), 488, 217-221 (1999).

STF wave functions - He to Xe

• Analytic Hartree-Fock wave functions with cusp and asymptotic constraints. T. Koga, K. Kanayama, S. Watanabe and A.J. Thakkar, International Journal of Quantum Chemistry, 71, 491-497 (1999).
• Analytic Hartree-Fock wave functions, T. Koga, S. Watanabe, K. Kanayama, R. Yasuda and A.J. Thakkar, J. Chem. Phys. 103, 3000-3005 (1995).
• Re-optimized Clementi-Roetti wave functions, T. Koga, H. Tatewaki and A.J. Thakkar, Phys. Rev. A. 47, 4510-4512 (1993).
• Doubly even-tempered wave functions, T. Koga, H. Tatewaki and A.J. Thakkar, Theor. Chim. Acta 88, 273-283 (1994).
• Even-tempered wave functions, T. Koga, H. Tatewaki and A.J. Thakkar, Theor. Chim. Acta 86, 477-485 (1993).
• Double zeta wave functions, T. Koga, Y. Seki and A.J. Thakkar, Bull. Chem. Soc. Japan 66, 3135-3141 (1993).
• Single zeta wave functions, T. Koga and A.J. Thakkar, Theor. Chim. Acta 85, 363-370 (1993).
• Non-integer STF single zeta wave functions, T. Koga, K. Kanayama and A.J. Thakkar, Int. J. Quant. Chem. 62, 1-11 (1997).

STF wave functions - Li⁺ to Cs⁺

• Analytic Hartree-Fock wave functions with cusp and asymptotic constraints. T. Koga, K. Kanayama, S. Watanabe and A.J. Thakkar, International Journal of Quantum Chemistry, 71, 491-497 (1999).
• Analytic Hartree-Fock wave functions, T. Koga, S. Watanabe, K. Kanayama, R. Yasuda and A.J. Thakkar, J. Chem. Phys. 103, 3000-3005 (1995).
• Re-optimized Clementi-Roetti wave functions, T. Koga, Y. Seki, A.J. Thakkar and H. Tatewaki, J. Phys. B 26, 2529-2532 (1993).
• Doubly even-tempered wave functions, T. Koga, H. Tatewaki and A.J. Thakkar, Theor. Chim. Acta 88, 273-283 (1994).

STF wave functions - H^- to I^-

• Analytic Hartree-Fock wave functions with cusp and asymptotic constraints. T. Koga, K. Kanayama, S. Watanabe and A.J. Thakkar, International Journal of Quantum Chemistry, 71, 491-497 (1999).
• Analytic Hartree-Fock wave functions, T. Koga, S. Watanabe, K. Kanayama, R. Yasuda and A.J. Thakkar, J. Chem. Phys. 103, 3000-3005 (1995).
• Re-optimized Clementi-Roetti wave functions, T. Koga, Y. Seki, A.J. Thakkar and H. Tatewaki, J. Phys. B 26, 2529-2532 (1993).
• Doubly even-tempered wave functions, T. Koga, H. Tatewaki and A.J. Thakkar, Theor. Chim. Acta 88, 273-283 (1994).

STF wave functions - Cs to Lr

• Analytic Hartree-Fock wave functions for Cs to Lr, T. Koga, K. Kanayama, T. Watanabe, T. Imai and A.J. Thakkar, Theor. Chem. Acc. 104, 411-413 (2000).
• Reoptimized McLean-McLean wave functions, and Improved Roothaan-Hartree-Fock wave functions for Cs to U, T. Koga and A.J. Thakkar, Phys. Rev. A 48, 4775-4777 (1993); erratum ibid, 50, 891 (1994).

STF wave functions - isoelectronic series: He to Ne

• Analytic Hartree-Fock wave functions, T. Koga, M. Omura, H. Teruya and A.J. Thakkar, J. Phys. B 28, 3113-3121 (1995).