Guide to programs for nonrelativistic quantum chemistry calculations
This chapter reviews most of the widely used nonrelativistic quantum chemistry program packages. Considering that information about availability and capabilities of the free quantum chemistry programs is more limited than that of the commercial ones, the authors concentrated on the free programs. More specifically, the reviewed programs are free for the academic community. Features of these programs are described in detail. The capabilities of each free program can generally be categorized into five fields: Independent electron model; electron correlation treatment; excited state calculation; nuclear dynamics including gradient and hessian; and parallel computation. Examples of input files for the Møller-Plesset calculation of formaldehyde are presented for most of the free programs to illustrate how to create the input files. The main contributors of each free program and their institutions are also introduced, with a brief history of program development if available. All the key references of the cited algorithms and the hyperlinks of the home page of each program (both free and commercial) are given in this review for the interested readers. As the most important information of every cited free program’s documentation has been extracted here, it is appropriate to consider this chapter to be the manual of manuals.
Zeng, T, & Klobukowski, M. (Mariusz). (2017). Guide to programs for nonrelativistic quantum chemistry calculations. In Handbook of Computational Chemistry (pp. 861–883). doi:10.1007/978-3-319-27282-5_17