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Reply to comment on the paper “An efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory”

✍ Scribed by Wei Wu; Yirong Mo

Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
715 KB
Volume
33
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

van Lenthe, Broer, and Rashid made comments on our 2009 paper [Song et al., J. Comput. Chem. 2009, 30, 399] by criticizing that we did not properly reference the work by Broer and Nieuwpoort in 1988 [Broer and Nieuwpoort, Theor. Chim. Acta. 1988, 73, 405], and we favorably compared our valence bond self‐consistent field (VBSCF) algorithm with theirs. However, both criticisms are unjustified insignificant. The Broer–Nieuwpoort algorithm, properly cited in our paper, is for the evaluations of matrix elements between determinants of nonorthogonal orbitals. Stating that this algorithm “can be used for an orbital optimization” afterwards [van Lenthe et al., submitted] is not a plausible way to require more credits or even criticize others. While we stand by our statement that our algorithms scales at O(m^4^) and van Lenthe et al.'s approximate Newton Raphson algorithm scales at O(mN^5^) (here m and N are the numbers of basis functions and electrons), as we discussed in our original paper, it becomes obvious that any strict comparison among different algorithms is difficult, unproductive, and counteractive. © 2012 Wiley Periodicals, Inc.

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## Abstract We comment on the paper [Song et al., J. Comput. Chem. 2009, 30, 399]. and discuss the efficiency of the orbital optimization and gradient evaluation in the Valence Bond Self Consistent Field (VBSCF) method. We note that Song et al. neglect to properly reference Broer et al., who publis