More specific information on the latest version:
http://www.hyper.com/Products/HyperChemProfessional/tabid/360/Default.aspx
Has MM, semiempirical (including extended H€uckel, CNDO, INDO, MINDO/3,
MNDO, ZINDO/1, ZINDO/S, AM1, PM3), ab initio, molecular dynamics. Avail-
able for PCs with Windows and LINUX. It has its own GUI. An option that
Hyperchem seems to be directed toward is drug discovery.
9.3.1.4 J
JAGUAR(Jaguar¼speed) Marketed by Schr€odinger Inc.
http://www.schrodinger.com/products/14/7/
Made by Schr€odinger, Inc., JAGUAR is an ab initio and DFT package that uses
sophisticated algorithms to speed up ab initio calculations. It is said to be particu-
larly good at handling large molecules, transition metals, solvation, and conforma-
tional searching. It is described (above, http: etc.) as having “particular strength in
treating metal containing systems” and is said to be “much faster than conventional
ab initio programs.” Available for LINUX and Windows.
9.3.1.5 M
MOLCASMolecular Complete Active Space
Available only for LINUX.
http://www.teokem.lu.se/molcas/
Ab initio and some DFT. Its main strength appears to be its ability to bring
advanced correlation methods to bear on excited states and degenerate states. In this
regard it is evidently the only program suite with CASPT2N (complete active space
perturbation theory second order with nondiagonal one-particle operator [ 63 ]). A
survey of the literature shows that this is the most widely-used version of the
CASPT2 method, and is the most widely-accepted technique for treating static
correlation (Section 5.4.1) in singlet diradicals (Section 8.2). A CAS geometry
optimization followed by a single-point CASPT2N energy calculation is analogous
(not identical) to a Hartree–Fock optimization followed by an MP2 single point
calculation to obtain a better energy (but MP2 calculations are now commonly
geometry optimizations). The method is sometimes called just CASPT2, but there
are other second order perturbational CAS methods implemented in other pro-
grams. The most recent version of MOLCAS (2009) has been reviewed [ 64 ].
MOLPROMolecular Professional
Available only for LINUX.
http://www.molpro.net/
Mainly high-level correlated ab initio calculations (multiconfiguration SCF,
multireference CI, and CC); and DFT. “The emphasis is on highly accurate
computations...accurate ab initio calculations can be performed for much larger
molecules than with most other programs.” An unusual feature is the inclusion of
9.3 Software and Hardware 579