PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing

Main characteristics are described of the PRIRODA quantum-chemical program suite designed for the study of complex molecular systems by the density functional theory, at the MP2, MP3, and MP4 levels of multiparticle perturbation theory, and by the coupled-cluster single and double excitations method (CCSD) with the application of parallel computing. A number of examples of calculations are presented.

[1]  K. Lyssenko,et al.  Chromium tricarbonyl complexes with biphenylene as η6 ligand: synthesis, structure, dynamic behaviour in solid state and thermal η6,η6-haptotropic rearrangements. Experimental (NMR) and theoretical (DFT) studies , 2002 .

[2]  Peng Wu,et al.  Cu(I) and Cu(II) complexes of a pyridine-based pincer ligand , 2002 .

[3]  Dylan Jayatilaka,et al.  An open-shell restricted Hartree-Fock perturbation theory based on symmetric spin orbitals , 1993 .

[4]  P. Troshin,et al.  Two Isomers of C60 F48 : An Indented Fullerene. , 2001, Angewandte Chemie.

[5]  D. Laikov,et al.  Ricochet inter-ring haptotropic rearrangement of σ-methyl-(η5-indenyl) chromium tricarbonyls. Experimental kinetic and theoretical DFT study , 1998 .

[6]  K. G. Caulton,et al.  [2.1.1]-(2,6)-Pyridinophane(L)-controlled alkane C–H bond cleavage: (L)PtMe2H+ as a precursor to the geometrically “tense” transient (L)PtMe+ , 2003 .

[7]  A. N. Vedernikov,et al.  Synthesis and reactivity of extremely thermally stable trialkylpalladium(IV) complexes supported with 1,4,7-triazacyclononane , 2002 .

[8]  L. Ustynyuk,et al.  DFT Study of Ethylene Polymerization by Zirconocene−Boron Catalytic Systems. Effect of Counterion on the Kinetics and Mechanism of the Process , 2001 .

[9]  Rick A. Kendall,et al.  The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development , 1997 .

[10]  K. Jug,et al.  Mechanism of silsesquioxane growth , 2002 .

[11]  Vincenzo Barone,et al.  Physically motivated density functionals with improved performances: The modified Perdew–Burke–Ernzerhof model , 2002 .

[12]  Julia E. Rice,et al.  Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application , 1987 .

[13]  John F. Stanton,et al.  The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties , 1993 .

[14]  K. G. Caulton,et al.  [N.1.1]-(2,6)-Pyridinophanes: a new ligand type imposing unusual metal coordination geometries. , 2002, Inorganic chemistry.

[15]  V. Fock,et al.  Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems , 1930 .

[16]  Pekka Pyykkö,et al.  Relativistic effects in structural chemistry , 1988 .

[17]  K. G. Caulton,et al.  Evaluation of energies of isomeric SO2 complexes , 2003 .

[18]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[19]  K. G. Caulton,et al.  Control of H-C(sp3) bond cleavage stoichiometry: clean reversible alkyl ligand exchange with alkane in [LPt(Alk)(H)2]+ (L=[2.1.1]-(2,6)-pyridinophane). , 2002, Angewandte Chemie.

[20]  D. Laikov,et al.  Activation of CH4 and H2 by zirconium(IV) and titanium(IV) cationic complexes. Theoretical DFT study , 2000 .

[21]  O. Boltalina,et al.  Electron affinity of some trimetallic nitride and conventional metallofullerenes , 2002 .

[22]  F. L. Hirshfeld.  Bonded-atom fragments for describing molecular charge densities , 1977 .

[23]  V. Lunin,et al.  New stable germylenes, stannylenes, and related compounds. 3. Stable monomers XGeOCH2CH2NMe2 (X = Cl, OCOMe) with only one intramolecular coordination metal-nitrogen bond: Synthesis and structure , 2003 .

[24]  E. Gross,et al.  Time-dependent density functional theory. , 2004, Annual review of physical chemistry.

[25]  M. Plesset,et al.  Note on an Approximation Treatment for Many-Electron Systems , 1934 .

[26]  E. Kemnitz,et al.  The first X-ray crystal structures of halogenated [70]fullerene: C70Br10 and C70Br10.3 Br2. , 2003, Angewandte Chemie.

[27]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[28]  J. Sessler,et al.  Synthesis and study of a new diamidodipyrromethane macrocycle. An anion receptor with a high sulfate-to-nitrate binding selectivity. , 2004, Chemical communications.

[29]  Wang,et al.  Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.

[30]  E. Davidson,et al.  One- and two-electron integrals over cartesian gaussian functions , 1978 .

[31]  Michael J. Frisch,et al.  A direct MP2 gradient method , 1990 .

[32]  K. G. Caulton,et al.  N-PtIV-H/N-H...PtII intramolecular redox equilibrium in a product of H-C(sp2) cleavage and unusual alkane/arene C-H bond selectivity of ([2.1.1]pyridinophane)PtII(CH3)+. , 2003, Chemical communications.

[33]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[34]  Tom Ziegler,et al.  Calculation of DFT-GIAO NMR shifts with the inclusion of spin-orbit coupling , 1998 .

[35]  D. N. Laikov.  Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis sets , 1997 .

[36]  K. Dyall.  An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian , 1994 .