Institute for Theoretical Chemistry, University of Cologne

Pseudopotentials, ECPs

! References:
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! [2] L. v. Szentpaly, P. Fuentealba, H. Preuss, H. Stoll, Chem. Phys. Lett. 93, 555 (1982).
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! [6] U. Wedig, M. Dolg, H. Stoll, H. Preuss in Quantum Chemistry, The Challenge of Transition Metals and Coordination Chemistry, A. Veillard, Reidel, Dordrecht (1986), p.79.
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! [15] M. Dolg, P. Fulde, W. Kuechle, C.-S. Neumann, H. Stoll, J. Chem. Phys. 94, 3011 (1991).
! [16] M. Dolg, H. Stoll, H.-J. Flad, H. Preuss, J. Chem. Phys. 97, 1162 (1992).
! [17] A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
! [18] M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 85, 441 (1993).
! [19] M. Dolg, H. Stoll, H. Preuss, R.M. Pitzer, J. Phys. Chem. 97, 5852 (1993).
! [20] U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Mol. Phys. 78, 1211 (1993).
! [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
! [22] A. Nicklass, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 102, 8942 (1995).
! [23] T. Leininger, A. Nicklass, W. K"uchle, H. Stoll, M. Dolg and A. Bergner, Chem. Phys. Lett. 255, 274 (1996).
! [24] T. Leininger, A. Nicklass, H. Stoll, M. Dolg, P. Schwerdtfeger, J. Chem. Phys. 105, 1052 (1996).
! [25] T. Leininger, A. Berning, A. Nicklass, H. Stoll, H.-J. Werner, H.-J. Flad, Chem. Phys. 217, 19 (1997).
! [26] F. Schautz, H.-J. Flad, M. Dolg, Theor. Chem. Acc. 99, 231 (1998).
! [27] Y. Wang, M. Dolg, Theor. Chem. Acc. 100, 124 (1998).
! [28] B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000).
! [29] B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
! [30] J.M.L. Martin, A. Sundermann, J. Chem. Phys. 114, 3408 (2001).
! [31] X. Cao, M. Dolg, J. Chem. Phys. 115, 7348 (2001) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 581, 139 (2002).
! [32] H. Stoll, B. Metz, M. Dolg, J. Comput. Chem. 23, 767 (2002).
! [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).
! [34] W. Kuechle, to be published.
! [35] K.A. Peterson, J. Chem. Phys. 119, 11099 (2003).
! [36] K.A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys. 119, 11113 (2003).
! [37] D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys. 311, 227 (2005).
! [38] I.S. Lim, P. Schwerdtfeger, B. Metz, H. Stoll, J. Chem. Phys. 122, 104103 (2005).
! [39] K.A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005).
! [40] J. Yang, M. Dolg, Theor. Chem. Acc. 113, 212 (2005).
! [41] I.S. Lim, H. Stoll, P. Schwerdtfeger, J. Chem. Phys. 124, 034107 (2006).
! [42] K.A. Peterson, B.C. Shepler, D. Figgen, H. Stoll, J. Phys. Chem. A 110, 13877 (2006).
! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007).
! [44] A. Moritz, X. Cao, M. Dolg, Theor. Chem. Acc. 117, 473 (2007).
! [45] A. Moritz, X. Cao, M. Dolg, Theor. Chem. Acc. 118, 845 (2007).
! [46] A. Moritz, M. Dolg, Theor. Chem. Acc. 121, 297 (2008).
! [47] M. Huelsen, A. Weigand, M. Dolg, Theor. Chem. Acc. 122, 23 (2009).
! [48] D. Figgen, K.A. Peterson, M. Dolg, H. Stoll, J. Chem. Phys. 130, 164108 (2009).
! [49] A. Weigand, X. Cao, J. Yang, M. Dolg, Theor. Chem. Acc. 126, 117 (2009).
! [50] M. Dolg, X. Cao, J. Phys. Chem. A 113, 12573 (2009).
! [51] T. Hangele, M. Dolg, M. Hanrath, X. Cao, P. Schwerdtfeger, J. Chem. Phys. 136, 214105 (2012).
! [52] T. Hangele, M. Dolg, J. Chem. Phys. 138, 044104 (2013).
! [53] T. Hangele, M. Dolg, P. Schwerdtfeger, J. Chem. Phys. 138, 174113 (2013).
! [54] A. Weigand, X. Cao, T. Hangele, M. Dolg, J. Phys. Chem. A 118, 2519 (2014).
! Unpublished:
! [A1] J. Poppe
! [A2] P.Fuentealba, Dissertation (1984)
! [A3] P. Fuentealba (1988)
! [A4] G. Igel-Mann (1988)
! [A5] G. Igel-Mann, Doktorarbeit (1987)
! [A6] U. Haeussermann, Arbeitsbericht (1988)
! [A7] Dirk Andrae, Diplomarbeit (1989)
! [A8] W. Kuechle, Diplomarbeit (1993)
! [A9] A.Bergner, Arbeitsbericht (1990)
! [A10] M. Dolg, Dresden, (1997)
! [A11] P. Schwerdtfeger and R. Wesendrup, (1999)
! [A12] Xiaoyan Cao, Michael Dolg, Uni. Bonn (2002)


 





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