Methods for rapid evaluation of electron repulsion integrals in large-scale LCGO calculations Jan Erik Almlöf Article Pages: 10 - 13
Direct SCF direct static-exchange calculations of electronic spectra Hans ÅgrenVincenzo CarravettaLars G. M. Pettersson Article Pages: 14 - 40
A minimal distortion localization of occupied orbitals in supermolecule calculations of intermolecular interactions G. Reza AhmadiI. Røeggen Article Pages: 41 - 46
Determination of diabatic states through enforcement of configurational uniformity Gregory J. AtchityKlaus Ruedenberg Article Pages: 47 - 58
The inner-hydrogen migration in free base porphyrin Jon BakerPawel M. KozlowskiPeter Pulay Article Pages: 59 - 66
Corannulene-based fullerene fragments C20H10-C50H10: when does a buckybowl become a buckytube? Kim K. BaldridgeJay S. Siegel Article Pages: 67 - 71
A comparative study of high-spin manganese and iron complexes Margareta R. A. BlombergPer E. M. Siegbahn Article Pages: 72 - 80
An ab initio analysis of the electronic structure and harmonic frequencies of nickel porphyrin Mari Carmen PiquerasCeleste McMichael Rohlfing Article Pages: 81 - 87
Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions Galina ChabanMichael W. SchmidtMark S. Gordon Pages: 88 - 95
Extremely localized molecular orbitals (ELMO): a non-orthogonal Hartree-Fock method Marc CoutyCraig A. BayseMichael B. Hall Article Pages: 96 - 109
Bond lengths and reorganization energies in fullerenes and their ions Grigorijus DuškesasSven Larsson Article Pages: 110 - 118
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials Karin EichkornFlorian WeigendReinhart Ahlrichs Article Pages: 119 - 124
Spinor optimization for a relativistic spin-dependent CASSCF program Timo FleigChristel M. MarianJeppe Olsen Article Pages: 125 - 135
A theoretical study of the N8 cubane to N8 pentalene isomerization reaction Laura GagliardiStefano EvangelistiBjörn O. Roos Article Pages: 136 - 142
Valence ionization potentials and cation radicals of prototype porphyrins. The remarkable performance of nonlocal density functional theory Abhik GhoshTorgil Vangberg Article Pages: 143 - 149
A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models Asger HalkierHenrik KochTrygve Helgaker Article Pages: 150 - 157
The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development Rick A. KendallHerbert A. Früchtl Article Pages: 158 - 163
Multiple basis sets in calculations of triples corrections in coupled-cluster theory Wim KlopperJozef NogaTrygve Helgaker Article Pages: 164 - 176
Direct relativistic MP2: properties of ground state CuF, AgF and AuF Jon K. LaerdahlTrond SaueKnut Faegri Jr. Article Pages: 177 - 184
A challenge for density functional theory: the XONO and XNO2 (X=F, Cl, and Br) molecules Timothy J. LeeCharles W. Bauschlicher Jr.Dylan Jayatilaka Article Pages: 185 - 194
Density functional theory and post-Hartree-Fock studies on molecular structure and harmonic vibrational spectrum of formaldehyde Jerzy LeszczynskiLionel GoodmanJózef S. Kwiatkowski Article Pages: 195 - 202
On the significance of the trigger reaction in the action of the calicheamicin γ1I anti-cancer drug Roland LindhUlf RydeMartin Schütz Article Pages: 203 - 210
Coupling between the convergence behavior of basis set and electron correlation: a quantitative study Jan M. L. Martin Article Pages: 227 - 231
Effective dynamic correlation in multiconfigurational wave-function calculations on atoms and molecules Itai PanasAnders Snis Article Pages: 232 - 239
Molecular integrals over Gaussian-type geminal basis functions B. Joakim PerssonPeter R. Taylor Article Pages: 240 - 250
Benchmark calculations with correlated molecular wave functions XII. Core correlation effects on the homonuclear diatomic molecules B2-F2 Kirk A. PetersonAngela K. WilsonThom H. Dunning Jr. Article Pages: 251 - 259
Expectation values of operators in approximate two-component relativistic theories Maria BaryszAndrzej J. Sadlej Article Pages: 260 - 270
Structures and vibrational spectra for protonated carbonyl sulfide Svein SaebøMaria M. SanzStephen C. Foster Article Pages: 271 - 276
Formation of 2-hexene by cationic dimerization of propene: an ab initio and density functional theory study N. Salhi-BenachenhouJ. R. Alvarez-IdaboyL. A. Eriksson Article Pages: 277 - 282
Electronic structure of axially ligated rhodium carboxylates: π back-bonding revisited Andrew L. SargentMark E. RollogCassandra T. Eagle Articles Pages: 283 - 288
Hydrogen transfer in the presence of amino acid radicals Per E. M. SiegbahnMargareta R. A. BlombergRobert H. Crabtree Article Pages: 289 - 300
A determinantal approach to spin-orbit configuration interaction Merethe SjøvollOdd GropenJeppe Olsen Article Pages: 301 - 312
The unimolecular chemistry of protonated glycine and the proton affinity of glycine: a computational model Einar Uggerud Article Pages: 313 - 316
Variational transition state theory without the minimum-energy path Jordi VillaDonald G. Truhlar Article Pages: 317 - 323
Ab initio calculations of the ${} ^2{\bi P}_{{\b 1}\over {\b 2}} \hbox{-}{} ^2{\bi P}_{{\b 3} \over {\b 2}} $ splitting in the thallium atom Ulf WahlgrenMerethe SjøvollBernd Schimmelpfennig Article Pages: 324 - 330
The X˜1A1, a˜3B1, a˜1B˜1, and B˜1A1 electronic states of SiH2 Yukio YamaguchiTimothy J. Van HuisHenry F. Schaefer III Pages: 341 - 349
