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Results 1 to 25 of 2838

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Size extensivity correction for complete active space multiconfiguration self-consistent-field configuration interaction energiesSIMONS, J.Journal of physical chemistry (1952). 1989, Vol 93, Num 2, pp 626-627, issn 0022-3654Article

Configuration mixing coefficients from fine structure dataCHANG, E. S.Physica scripta (Print). 1990, Vol 42, Num 6, pp 697-699, issn 0031-8949Article

The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectraBAK, Keld L; SAUER, Stephan P. A; ODDERSHEDE, Jens et al.PCCP. Physical chemistry chemical physics (Print). 2005, Vol 7, Num 8, pp 1747-1758, issn 1463-9076, 12 p.Article

On the significance of local lattice distortions for configurational interactions in substitutional alloysBEIDEN, S. V; VAKS, V. G.Physics letters. A. 1992, Vol 163, Num 3, pp 209-213, issn 0375-9601Article

Novel Approach to Excited-State Calculations of Large Molecules Based on Divide-and-Conquer Method: Application to Photoactive Yellow ProteinYOSHIKAWA, Takeshi; KOBAYASHI, Masato; FUJII, Atsuhiko et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 18, pp 5565-5573, issn 1520-6106, 9 p.Article

Photoelectron Spectra of Some Important Biological Molecules: Symmetry-Adapted-Cluster Configuration Interaction StudyFARROKHPOUR, Hossein; GHANDEHARI, Maryam.The Journal of physical chemistry. B. 2013, Vol 117, Num 20, pp 6027-6041, issn 1520-6106, 15 p.Article

Weakly nonuncoupled relations in wave multiple scattering theory for dense discrete random mediaBARABANENKOV, YU. N; KALININ, M. I.Physics letters. A. 1992, Vol 163, Num 3, pp 214-218, issn 0375-9601Article

Conservative configuration dependent loads on bounded surfacesFISHER, D.Zeitschrift für angewandte Mathematik und Physik. 1987, Vol 38, Num 6, pp 883-892, issn 0044-2275Article

Fusion rates for deuterium in titanium clustersSOHLBERG, K; SZALEWICZ, K.Physics letters. A. 1990, Vol 144, Num 6-7, pp 365-370, issn 0375-9601Article

Strategies to vectorize conventional SCF-CI algorithmsKOSUGI, N.Theoretica chimica acta. 1987, Vol 72, Num 2, pp 149-173, issn 0040-5744Article

Resolutions of the Coulomb operator Part III. Reduced-rank Schrödinger equationsLIMPANUPARB, Taweetham; GILL, Peter M. W.PCCP. Physical chemistry chemical physics (Print). 2009, Vol 11, Num 40, pp 9176-9181, issn 1463-9076, 6 p.Article

New concepts in bonded functions theory. III: Orthogonalization problemGOŁEBIEWSKI, A; BROCŁAWIK, E; VITKO, M et al.International journal of quantum chemistry. 1989, Vol 35, Num 3, pp 425-432, issn 0020-7608Article

Calculation of SN1+N2⊃SN1⊗SN2 and U(n1+n2)⊃U(n1)⊗U(n2) subduction coefficients by using spin graphWEN ZHENYI.International journal of quantum chemistry. 1986, Vol 29, Num 6, pp 1779-1787, issn 0020-7608Article

On the invariance of the configuration interaction energy with respect to orbital rotationsBAUSCHLICHER, C. W; PARTRIDGE, H.Theoretica chimica acta. 1993, Vol 85, Num 4, pp 255-259, issn 0040-5744Article

Nonrelativistic energy of the ground stateJITRIK, O; BUNGE, C. F.Physical review. A. 1991, Vol 43, Num 11, pp 5804-5809, issn 1050-2947Article

Vectorizable approach to molecular CI problems using determinantal basisZARRABIAN, S; SARMA, C. R; PALDUS, J et al.Chemical physics letters. 1989, Vol 155, Num 2, pp 183-188, issn 0009-2614Article

Quadratic configuration interaction: reply to comment by Paldus, Cizek, and JeziorskiPOPLE, J. A; HEAD-GORDON, M; KRISHNAN RAGHAVACHARI et al.The Journal of chemical physics. 1989, Vol 90, Num 8, pp 4635-4636, issn 0021-9606, 2 p.Article

Effect on vision of binocular foveal contour interactionsPLANT, G. T; TRIPATHY, S. P.Lancet (British edition). 1997, Vol 349, Num 9061, pp 1296-1297, issn 0140-6736Article

ANACAL : a program to carry out a configurational analysis of the wave function of reactive systemsLOPEZ, R; MENENDEZ, M. I; SUAREZ, D et al.Computer physics communications. 1993, Vol 76, Num 2, pp 235-249, issn 0010-4655Article

CASSCF optimization problem for a group of excited statesKHAIT, Y. G; PANIN, A. I.International journal of quantum chemistry. 1992, Vol 43, Num 6, pp 827-853, issn 0020-7608Article

Oscillator strengths for optically allowed transitions in singly ionized nitrogenBELL, K. L; RAMSBOTTOM, C. A; HIBBERT, A et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 1992, Vol 25, Num 8, pp 1735-1744, issn 0953-4075Article

The calculation of atomic structuresBUNGE, A. V; BUNGE, C. F.Studies in physical and theoretical chemistry. 1992, Vol 77, pp 355-378, issn 0167-6881, AArticle

On the internally contracted multireference CI method with full contractionSIEGBAHN, E. M; SVENSSON, M.International journal of quantum chemistry. 1991, Vol 41, Num 1, pp 153-162, issn 0020-7608Article

Systematics in the oxygen 1s core-level photoemission spectra from metal oxides: model calculationsSARMA, D. D; CHAINANI, A.Physical review. B, Condensed matter. 1990, Vol 41, Num 10A, pp 6688-6691, issn 0163-1829Article

Model calculation for a 600 Å laser based on photopumping of Mo6+ by a spectral line of Mo11+KLAPISCH, M; COHEN, M; GOLDSTEIN, W. H et al.Physica scripta (Print). 1990, Vol 41, Num 6, pp 819-822, issn 0031-8949Article

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