Итак, разрешите представить программу ORCA http://www.thch.uni-bonn.de/tc/orca/
(далее цитируются по оригинальному сайту разработчиков)

at http://www.thch.uni-bonn.de/tc/orca/. ORCA is a general
purpose quantum chemistry package with capabilities in semiempirical
methods (MNDO type methods, ZINDO type methods), modern density
functional theory (local DFT, GGA's, meta-GGA's, hybrid DFs, double
hybrid DFs) as well as single- and multireference Hartree-Fock based
methods (RHF,UHF,ROHF,CASSCF,MP2,QCISD(T),CCSD(T),MRCI)

In version 2.6.35 the following new changes and features become available:

— Improvements in the parallelization.In particular, parallel RI-MP2
gradients as well as parallel CIS(D) are now available.

— The optimizer has been greatly improved. The occasional "explosions"
that occured in previous versions have been fixed and optimizations,
constraints and relaxed surface scans are more convenient, more stable
and more efficient now. The optimizer now has an "external" feature to
use it together with other programs that evaluate the energy and gradient.

— Transition state searches are now supported and appear to work very
well. Approximate and partial Hessians can be used to start the
eigenvector following and special procedures to stay on the desired mode
have been implemented.

— The performance of the closed shell CCSD(T) program has been
considerably improved in both the CCSD as well as the (T) parts. A full
integral transformation is no longer necessary. For QCISD(T) the storage
of the three-external integrals is completely avoided and the
calculations now run much faster in a partially AO-direct fashion. Parts
of the program as well as an investigation of simplified coupled
electron methods can be found in Wennmohs, F.; Neese, F. (2008) A
Comparative Study of Single Reference Correlation Methods of the
Coupled-Pair Type, Chem. Phys., 343, 217-230

— The resonance Raman, absorption- and fluorescence bandshape program of
Dr. Taras Petrenko has now been officially released and is included as
"orca_asa" in the release. (ASA=advanced spectral analysis). The program
can not only be used to predict spectra but also to analyze experimental
spectra using the time-dependent theory of electronic spectroscopy. The
program pretty much stands on its own but is fully supported by ORCA.
The associated paper is Petrenko, T.; Neese, F. (2007) A general
efficient quantum chemical method for predicting absorption bandshapes,
resonance Raman spectra and excitation profiles for larger molecules. J.
Chem. Phys., 127, 164319

— The theory of the zero-field splitting is now completely implemented
in the framework of density functional theory. The newly develope
coupled perturbed spin-orbit coupling (CP-SOC) procedure is described in
Neese, F. (2007) Calculation of the Zero-Field Splitting Tensor Using
Hybrid Density Functional and Hartree-Fock Theory. J. Chem. Phys., 127,
164112.

— Our efforts on double hybrid density functional theory has continued.
A procedure has been proposed for excited state calculations. It is
described in Grimme, S.; Neese, F. (2007) Double Hybrid Density
Functional Theory for Excited States of Molecules, J. Chem. Phys., 127,
154116. The excellent performance of these functionals in hyperfine
calculations has been tested and documented in Ko?mann, S.; Kirchner,
B.; Neese, F. (2007) Performance of modern density functional theory for
the prediction of hyperfine structure: meta-GGA and double hybrid
functionals, Molec. Phys., 105, 2049-2071. The analytic gradient
development was described in Neese, F.; Schwabe, T.; Grimme, S. (2007)
Analytic Derivatives for Perturbatively Corrected 'Double Hybrid'
Density Functionals, J. Chem. Phys., 126, 124115

— For iron complexes, a fairly sophisticated procedure for the
calculation of nuclear resonance vibrational spectra (NRVS) has been
implemented. It is described in Petrenko T.; Sturhahn, W.; Neese, F.
(2008) First principles calculation of Nuclear Resonance Vibrational
Spectra, Hyperfine interactions, in press and DeBeer-George, S.;
Petrenko, T.; Aliaga-Alcade, N.; Bill, E.; Mienert, B.; Sturhan, W.;
Ming, Y.; Wieghardt, K.; Neese, F. (2007) Characterization of a Genuine
Iron(V)Nitrido Species by Nuclear Resonant Vibrational Spectroscopy
Coupled to Density Functional Calculations, J. Am. Chem. Soc., 129,
11053-11060

— We have greatly streamlined the defaults of the MRCI program to make
it more reliable and more user friendly. MRCI calculations can now be
done on top of CASSCF with a single keyword. The program may run slower
than before but the reward is that the selection noise is greatly reduced.

— The use of RI-transformed integrals may lead to very large speedups in
TD-DFT/CIS or static linear response calculations.(Keyword "RITrafo")

— The DKH2 transformation now also works for generally contracted basis
sets.

— The is now more complete support of the NBO procedure via a .47 file
produced by ORCA.

— Scalar relativistic contractions of standard basis sets as well as new
all electron basis sets for the third transition metal row have been
constructed for the use with ZORA or DKH treatments. The basis sets and
their performance in molecular calculations is described in Pantazis,
D.; Chen, X.Y.; Landis, C.R.; Neese, F. All Electron Scalar Relativistic
Basis Sets for Third Row Transition Metal Atoms, JCTC, submitted.