Multiconfigurational perturbation theory: Applications in electronic spectroscopy

[1]  Björn O. Roos,et al.  Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited , 1995 .

[2]  B. Roos,et al.  A theoretical determination of the electronic spectrum of formaldehyde , 1995 .

[3]  Johan Lorentzon,et al.  Theoretical Study of the Electronic Spectra of Uracil and Thymine , 1995 .

[4]  K. Andersson.  The electronic spectrum of Cr2 , 1995 .

[5]  P. Bruna,et al.  Spectroscopy of Formaldehyde. 1. Ab Initio Studies on Singlet Valence and Rydberg States of Planar H2CO, with Emphasis on 1(.pi.,.pi.) and 1(.sigma.,.pi.) , 1995 .

[6]  M. Fülscher,et al.  Excited states in polyene radical cations. An ab initio theoretical study , 1995 .

[7]  E. Ortí,et al.  Ab Initio Determination of the Geometric Structure and Internal Rotation Potential of 2,2'-Bithiophene , 1995 .

[8]  E. Ortí,et al.  The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2) , 1995 .

[9]  B. Roos,et al.  A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol , 1995 .

[10]  Kerstin Andersson,et al.  Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function , 1995 .

[11]  Kenneth G. Dyall,et al.  The choice of a zeroth-order Hamiltonian for second-order perturbation theory with a complete active space self-consistent-field reference function , 1995 .

[12]  B. Roos,et al.  A THEORETICAL STUDY OF THE ELECTRONIC SPECTRUM OF BIPHENYL , 1995 .

[13]  L. Serrano-Andrés,et al.  THEORETICAL STUDY OF THE INTERNAL CHARGE TRANSFER IN AMINOBENZONITRILES , 1995 .

[14]  B. Roos,et al.  A theoretical study of the electronic spectrum of bithiophene , 1995 .

[15]  B. Roos,et al.  Theoretical Study of the Electronic Spectrum of Cytosine , 1995 .

[16]  K. Pierloot,et al.  The electronic structure of Cr2+,4+ in fluoride host materials , 1995 .

[17]  Per-Olof Widmark,et al.  Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions , 1995 .

[18]  S. C. Racine,et al.  THE OZONIDE ANION : A THEORETICAL STUDY , 1995 .

[19]  A. Zaitsevskii,et al.  Multiconfigurational second-order perturbative methods: Overview and comparison of basic properties , 1995 .

[20]  K. Pierloot,et al.  THEORETICAL STUDY OF THE CHEMICAL BONDING IN NI(C2H4) AND FERROCENE , 1995 .

[21]  B. Roos,et al.  A Theoretical Study of the (Cyclobutane)diazadivanadium Complex , 1995 .

[22]  K. Andersson,et al.  THE CR2 POTENTIAL ENERGY CURVE STUDIED WITH MULTICONFIGURATIONAL SECOND-ORDER PERTURBATION THEORY , 1994 .

[23]  B. Roos,et al.  A theoretical study of the chemical bonding in M(CO)x (M=Cr, Fe, and Ni) , 1994 .

[24]  B. Roos,et al.  The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory , 1994 .

[25]  Ernest R. Davidson,et al.  Construction of open shell perturbation theory invariant with respect to orbital degeneracy , 1994 .

[26]  Theoretical determination of the electronic spectrum of free base porphin , 1994 .

[27]  K. Pierloot,et al.  Theoretical analysis of the ligand field spectrum of K3CoF6 , 1994 .

[28]  Manuela Merchán,et al.  Theoretical and Experimental Determination of the Electronic Spectrum of Norbornadiene , 1994 .

[29]  R. Lindh,et al.  Ab Initio Study of the Bergman Reaction : The Autoaromatization of Hex-3-ene-1,5-diyne , 1994 .

[30]  C. Ribbing,et al.  Spin–orbit coupled excited states in transition metal complexes: A configuration interaction treatment of HCo(CO)4 , 1994 .

[31]  B. Kohler,et al.  Optical spectra of isolated s-cis- and s-trans-bithiophene : torsional potential in the ground and excited states , 1994 .

[32]  P. Callis,et al.  Hybrid simulations of solvation effects on electronic spectra: Indoles in water , 1994 .

[33]  Ernest R. Davidson,et al.  Considerations in constructing a multireference second‐order perturbation theory , 1994 .

[34]  D. Moncrieff,et al.  Octahedral and Prismatic Isomers of Crf6 - Energies and Vibrational Frequencies , 1994 .

[35]  K. Morokuma,et al.  The Cope Rearrangement Revisited Again. Results of Ab Initio Calculations beyond the CASSCF Level , 1994 .

[36]  B. Roos,et al.  A theoretical study of the electronic spectrum of naphthalene , 1994 .

[37]  P. Bruna,et al.  Configuration interaction studies on the S2 surface of H2CO: 21A′(σ, π*/π, π*) as perturber of 1 1B2(n, 3s) , 1994 .

[38]  B. Roos,et al.  Theoretical study of the electronic spectra ofcis-1,3,5-hexatriene andcis-1,3-butadiene , 1994 .

[39]  B. Roos,et al.  The excited states of pyrazine: A basis set study , 1994 .

[40]  Pierloot Kristine,et al.  3p-3d intershell correlation-effects in transition-metal ions , 1993 .

[41]  R. Mcdiarmid,et al.  Vibrational assignments in the 3p Rydberg states of acetone , 1993 .

[42]  Fumio Hirata,et al.  A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations , 1993 .

[43]  B. Roos,et al.  Theoretical study of the electronic spectrum of all-trans-1,3,5,7-octatetraene , 1993 .

[44]  B. Roos,et al.  A theoretical study of the electronic spectrum of thiophene , 1993 .

[45]  M. Fülscher,et al.  Theoretical study of the electronic spectra of cyclopentadiene, pyrrole, and furan , 1993 .

[46]  T. M. Dunn,et al.  Vibronic analysis of indole and 1H-indole-d6 , 1993 .

[47]  R. Lindh,et al.  Structure and energetics of Cr(CO)6 and Cr(CO)5 , 1993 .

[48]  Roland Lindh,et al.  Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene , 1993 .

[49]  T. von der Haar,et al.  Intramolecular charge transfer in aminobenzonitriles: Requirements for dual fluorescence , 1993 .

[50]  K. Pierloot,et al.  Systematic ab-initio study of the ligand-field spectra of hexacyanometalate complexes , 1993 .

[51]  Björn O. Roos,et al.  Multiconfigurational second-order perturbation theory: A test of geometries and binding energies , 1993 .

[52]  S. Casey,et al.  Negative ion photoelectron spectroscopy of Cr2 , 1993 .

[53]  Lionel Goodman,et al.  Two-photon photoacoustic spectroscopy of acetone 3p Rydberg states , 1992 .

[54]  K. Andersson,et al.  Vibrational frequencies of ozone : a multiconfigurational approach , 1992 .

[55]  Tapanendu Kundu,et al.  Methyl rotor effects on acetone Rydberg spectra. I. The 1A2(3p←n)←1A1 transition , 1992 .

[56]  Mati Karelson,et al.  Theoretical treatment of solvent effects on electronic spectroscopy , 1992 .

[57]  E. Davidson,et al.  A theoretical investigation of some low‐lying electronic states of imidazole , 1992 .

[58]  Farid Salama,et al.  Is a pyrene-like molecular ion the cause of the 4,430-Å diffuse interstellar absorption band? , 1992, Nature.

[59]  B. Nordén,et al.  Excited-state properties of the indole chromophore: electronic transition moment directions from linear dichroism measurements: effect of methyl and methoxy substituents , 1992 .

[60]  R. Bartlett,et al.  Coupled-cluster method for open-shell singlet states , 1992 .

[61]  B. Roos,et al.  An ab initio quantum chemical study of vertically excited singlet states of pyrimidine , 1992 .

[62]  B. Roos,et al.  Towards an accurate molecular orbital theory for excited states: the benzene molecule , 1992 .

[63]  Björn O. Roos,et al.  Excitation energies in the nickel atom studied with the complete active space SCF method and second-order perturbation theory , 1992 .

[64]  K. Pierloot,et al.  The effect of the crystal environment on the metal–ligand interaction and the ligand field spectrum of CrF3−6 , 1992 .

[65]  D. Birnbaum,et al.  Location of a 1Ag state in bithiophene , 1992 .

[66]  Björn O. Roos,et al.  Second-order perturbation theory with a complete active space self-consistent field reference function , 1992 .

[67]  K. Pierloot,et al.  Is CrF6 octahedral ? Theory confirms yes ! , 1992 .

[68]  Michael J. Frisch,et al.  Toward a systematic molecular orbital theory for excited states , 1992 .

[69]  Ernest R. Davidson,et al.  Perturbation theory for open shell systems , 1991 .

[70]  Roland Lindh,et al.  The reduced multiplication scheme of the Rys quadrature and new recurrence relations for auxiliary function based two‐electron integral evaluation , 1991 .

[71]  D. Birnbaum,et al.  Electronic structure of thiophene and pyrrole dimers : 2,2'-bithiophene,2,2'-thienylpyrrole, and 2,2'-bipyrrole , 1991 .

[72]  C. Cramer,et al.  General parameterized SCF model for free energies of solvation in aqueous solution , 1991 .

[73]  M. Bogey,et al.  Millimeter and submillimeter-wave spectrum of methylenecyclopropene , 1991 .

[74]  R. Mcdiarmid.  On the absorption spectrum of the 3s Rydberg state of acetone , 1991 .

[75]  Farid Salama,et al.  Electronic absorption spectroscopy of matrix-isolated polycyclic aromatic hydrocarbon cations. I, The naphthalene cation (C10H8+) , 1991 .

[76]  P. Swiderek,et al.  Electron-energy-loss spectroscopy of solid phenanthrene and biphenylene: Search for the low-lying triplet states , 1991 .

[77]  M. Hargittai.  On the bond length variation of first-series transition metal di- and trihalides. A comment on the bond length of FeF3 , 1991 .

[78]  Gustavo E. Scuseria,et al.  Analytic evaluation of energy gradients for the singles and doubles coupled cluster method including perturbative triple excitations: Theory and applications to FOOF and Cr2 , 1991 .

[79]  K. Pierloot,et al.  The ligand-field spectrum of the hexafluorochromate (iii) anion - an abinitio study including correlation-effects , 1990 .

[80]  David M. Sammeth,et al.  Two-photon fluorescence excitation spectra of indole in vapor and jet: 1La states , 1990 .

[81]  B. Roos,et al.  Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions , 1990 .

[82]  Kerstin Andersson,et al.  Second-order perturbation theory with a CASSCF reference function , 1990 .

[83]  Alistair P. Rendell,et al.  The restricted active space self-consistent-field method, implemented with a split graph unitary group approach , 1990 .

[84]  S. D. Bernardo,et al.  Microwave spectrum and amino hydrogen location in indole , 1990 .

[85]  L. Goodman,et al.  The acetone a2 torsional vibration , 1990 .

[86]  A. Gedanken,et al.  Experimental one and two photon absorption properties of acetone , 1990 .

[87]  V. Galasso.  Ab initio study of multiphoton absorption properties of formaldehyde, acetaldehyde, and acetone , 1990 .

[88]  M. Zerner,et al.  Optical spectra of transition-metal carbonyls: chromium hexacarbonyl, iron pentacarbonyl, and nickel tetracarbonyl , 1989 .

[89]  M. Jungen,et al.  Universal Gaussian basis sets for an optimum representation of Rydberg and continuum wavefunctions , 1989 .

[90]  B. Roos,et al.  A theoretical study of the diffuseness of the V(1B1u) state of planar ethylene , 1989 .

[91]  S. W. Staley,et al.  Structure and energetics of C4H4.cntdot.+ in the gas phase. Photoelectron spectrum of methylenecyclopropene , 1989 .

[92]  P. Verbeke,et al.  Electronic spectra of the d6 binary carbonyl complexes hexacarbonylmanganese(1+), hexacarbonylchromium and hexacarbonylvanadate(1-): an ab initio analysis , 1989 .

[93]  C. Bauschlicher,et al.  The atomic states of nickel , 1988 .

[94]  R. Mcdiarmid,et al.  Experimental assignments of the 3p Rydberg states of acetone , 1988 .

[95]  Trygve Helgaker,et al.  A multiconfigurational self‐consistent reaction‐field method , 1988 .

[96]  Jeppe Olsen,et al.  Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces , 1988 .

[97]  E. Bernstein,et al.  Geometry and torsional motion of biphenyl in the ground and first excited singlet state , 1988 .

[98]  G. Karlstroem.  A new approach to the modeling of dielectric media effects in ab initio quantum chemical calculations , 1988 .

[99]  P. Callis,et al.  Resolution of La and Lb bands in methyl indoles by two-photon spectroscopy , 1987 .

[100]  K. Hilpert,et al.  Determination of the Dissociation Energy of the Cr2 Molecule , 1987 .

[101]  A. Kuppermann,et al.  The spectroscopy of the group Vlb transition metal hexacarbonyls using the electron impact method , 1987 .

[102]  Peter R. Taylor,et al.  General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms , 1987 .

[103]  B. Roos,et al.  A CASSCF‐CCI study of the valence and lower excited states of the benzene molecule , 1987 .

[104]  W. Taylor,et al.  Electronic character of methylenecyclopropene: microwave spectrum, structure, and dipole moment , 1986 .

[105]  T. Spiro,et al.  Ultraviolet resonance Raman spectroscopy of imidazole, histidine, and Cu(imidazole)42+: implications for protein studies , 1986 .

[106]  C. Bauschlicher,et al.  A comparison of the bonding in Cr(NO) 4 and Ni(CO) 4 , 1986 .

[107]  L. J. Schaad,et al.  The effect of correlation energy /mp2/ on computed vibrational frequencies / , 1986 .

[108]  T. Bally,et al.  Site‐selective photochemistry and vibrational analysis of matrix‐isolated 1,3,5,7‐octatetraene radical cations in different conformations , 1986 .

[109]  H. Lami,et al.  Indole’s solvatochromism revisited , 1986 .

[110]  L. Haspeslagh,et al.  Comparative study of hexacyanocobaltate(3-) and pentacyanohydroxocobaltate(3-). Ab initio analysis of ligand substitution effects , 1986 .

[111]  M. Hargittai,et al.  Molecular structure of vanadium dichloride and chromium dichloride from electron diffraction , 1985 .

[112]  R. Friedman,et al.  Vibronic absorption spectra of condensed ring aromatic cation systems in solid argon , 1985 .

[113]  R. Abu-eittah,et al.  Studies on the Electronic Absorption Spectra of 2,2′-Bithienyl and Some of Its Derivatives. A Molecular Orbital Treatment , 1985 .

[114]  M. Moskovits,et al.  A weakly bound metastable state of Cr2: Possible evidence for a double minimum ground state , 1985 .

[115]  E. Haselbach,et al.  The cyclohexadiene+.cntdot./hexatriene+.cntdot.case revisited: evidence for five out of six possible hexatriene+.cntdot.rotamers , 1985 .

[116]  S. Samdal,et al.  Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state: Part 4. Barrier of internal rotation in biphenyl, perdeuterated biphenyl and seven non-ortho-substituted halogen derivatives , 1985 .

[117]  B. Dick,et al.  Two-photon spectroscopy of the biphenyl chromophore. The electronic excited states of biphenyl and fluorene below 50000 cm-1 , 1985 .

[118]  L. J. Schaad,et al.  Ab initio study of the infrared spectrum of methylenecyclopropene , 1985 .

[119]  E. Haselbach,et al.  Excited states of polyene radical cations: limitations of Koopmans' theorem , 1984 .

[120]  W. E. Billups,et al.  Synthesis of methylenecyclopropene , 1984 .

[121]  S. W. Staley,et al.  Synthesis and direct observation of methylenecyclopropane , 1984 .

[122]  A. D. McLean,et al.  f-Type functions in the orbital basis for calculating molecular interactions involving d electrons Cr2 and Mo2 , 1983 .

[123]  J. English,et al.  Electronic structure and vibrational frequency of Cr2 , 1983 .

[124]  A. Ceulemans,et al.  Ligand-field models and the photochemistry of coordination compounds , 1983 .

[125]  J. Malrieu,et al.  A VALENCE BOND EFFECTIVE HAMILTONIAN FOR NEUTRAL STATES OF Π SYSTEMS. 1. METHOD , 1982 .

[126]  J. Comer,et al.  Electron energy-loss spectroscopy of forbidden transitions to valence and Rydberg states of formaldehyde , 1982 .

[127]  M. Delcourt,et al.  Photoionization of unsaturated hydrocarbons at 249 nm in acetonitrile. Visible absorption spectra of radical cations , 1982 .

[128]  L. Andrews,et al.  Vibronic absorption spectra of naphthalene and substituted naphthalene cations in solid argon , 1982 .

[129]  S. Peyerimhoff,et al.  Nonadiabatic treatment of the intensity distribution in the V–N bands of ethylene , 1982 .

[130]  B. Roos,et al.  A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction , 1982 .

[131]  Charles W. Bauschlicher,et al.  On correlation in the first row transition metal atoms , 1982 .

[132]  Richard L. Martin,et al.  Relativistic contributions to the low‐lying excitation energies and ionization potentials of the transition metals , 1981 .

[133]  K. Kaya,et al.  Electronic absorption spectra of biphenyl as studied by multiphoton ionization–supersonic beam technique , 1981 .

[134]  Michael W. Schmidt,et al.  The sudden polarization effect: MC-SCF calculations on planar and 90.degree. twisted methylenecyclopropene , 1981 .

[135]  J. Tomasi,et al.  Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects , 1981 .

[136]  M. Kim,et al.  Naphthalene ion photodissociation: Two‐ and four‐photon processes , 1980 .

[137]  H. Schugar,et al.  Charge-transfer absorptions of copper(II)-imidazole and copper(II)-imidazolate chromophores , 1980 .

[138]  Z. Grabowski,et al.  Theoretical model for the double fluorescence of p-cyano-N,N-dimethylaniline in polar solvents , 1980 .

[139]  J. Maier,et al.  Study of the radical cation of all trans-1,3,5,7-octatetraene by its emission, Ã2Au → X̃2Bg, and by photoelect , 1979 .

[140]  H. Gray,et al.  ELECTRONIC ABSORPTION SPECTRA OF METAL TETRACARBONYLS , 1979 .

[141]  L. Brus,et al.  Structure and dynamics of the biphenyl ring torsion in solid neon and argon , 1979 .

[142]  E. Haselbach,et al.  Laserflash‐photolysis of the p‐Chloranil/naphthalene system: Characterization of the naphthalene radical cation in a fluid medium, , 1979 .

[143]  L. B. Clark,et al.  The electronic spectrum of biphenyl , 1978 .

[144]  R. Dunbar,et al.  Photodissociation spectroscopy of hexatriene cations , 1978 .

[145]  J. Sagiv,et al.  Application of linear dichroism to the analysis of electronic absorption spectra of biphenyl, fluorene, 9,9'-spirobifluorene, and [6.6]vespirene. Interpretation of the circular dichroism spectrum of [6.6]vespirene , 1977 .

[146]  H. Lami.  Presence of a low-lying “Rydberg” band in the vapour phase absorption spectra of indole and 1-methyl indole , 1977 .

[147]  R. Hochstrasser,et al.  Electronic and vibrational states of biphenyl crystals using two‐photon excitation spectroscopy , 1977 .

[148]  Takashi Nakamura,et al.  Warming-induced reactions in .gamma.-irradiated naphthalene solutions in Freon-mixture glass , 1977 .

[149]  N. Ohta,et al.  Vibronic coupling and Raman intensity of naphthalene and anthracene , 1977 .

[150]  W. Schmidt.  Photoelectron spectra of polynuclear aromatics. V. Correlations with ultraviolet absorption spectra in the catacondensed series , 1977 .

[151]  B. A. Hess,et al.  Ab initio CI study of the electronic spectrum of acetone , 1976 .

[152]  R. Dunbar,et al.  Photodissociation spectroscopy of methylnaphthalene cations and the state assignment of naphthalene ions , 1976 .

[153]  G. G. Hall,et al.  The development of quantum mechanical solvent effect models. Macroscopic electrostatic contributions , 1976 .

[154]  T. Shida,et al.  Spectroscopic study on aggregate ion radicals of naphthalene and pyrene in .gamma.-irradiated alkane glasses , 1976 .

[155]  R. Dunbar.  Identification of characteristic chromophores in gas-phase ions by photodissociation spectroscopy , 1976 .

[156]  A. Britten,et al.  The indole chromophore: Separation of the 1La and 1Lb components by a methyl substitution perturbation technique , 1976 .

[157]  Orlando Tapia,et al.  Self-consistent reaction field theory of solvent effects , 1975 .

[158]  R. Dunbar.  Photodissociation spectra and the assignment of low-lying states in butadiene and toluene cations , 1975 .

[159]  P. Grebow,et al.  Conformation of histidine model peptides. II. Spectroscopic properties of the imidazole chromophore , 1975, Biopolymers.

[160]  J. Lombardi,et al.  THE DIPOLE MOMENT IN THE LOWEST SINGLET π * →π STATE OF INDOLE DETERMINED BY THE OPTICAL STARK EFFECT * , 1974 .

[161]  R. Hochstrasser,et al.  Low energy magnetic and electric dipole transitions of the biphenyl crystal , 1973 .

[162]  S. Iwata,et al.  Electronic spectra of ion radicals and their molecular orbital interpretation. III. Aromatic hydrocarbons , 1973 .

[163]  E. Heilbronner,et al.  The Ionization Potentials of Butadiene, Hexatriene, and their Methyl Derivatives: Evidence for through space interaction between double bond π‐orbitals and non‐bonded pseudo‐π orbitals of methyl groups? , 1973 .

[164]  E. Heilbronner,et al.  The π‐Orbital Energies of the Acenes , 1972 .

[165]  B. Nordén,et al.  Directions of Moments and Assignments of pi -> pi* Transitions in Certain Biaryls from Polarized Spectroscopy on Oriented Films and from Molecular Orbital Calculations. , 1972 .

[166]  W. Simpson,et al.  Polarizations of Electronic Transitions from Azimuthal Variation in Fluorescence Intensity—with Application to Biphenyl , 1970 .

[167]  H. Gray,et al.  Electronic structures of metal hexacarbonyls , 1968 .

[168]  H. Gray,et al.  Electronic structures of hexacyanometalate complexes , 1968 .

[169]  A. F. Schreiner,et al.  A semiempirical molecular orbital model for Cr(CO)6, Fe(CO)5, and Ni(CO)4 , 1968 .

[170]  D. Gruen,et al.  Electronic Absorption Spectra of the Gaseous 3d Transition-Metal Dichlorides , 1966 .

[171]  T. Shida,et al.  Molecular Ions in Radiation Chemistry. II. Aromatic‐Hydrocarbon Cations in CCl4 at 77°K , 1966 .

[172]  R. Nelson,et al.  Microwave spectrum, structure, and barrier to internal rotation of acetone ☆ , 1965 .

[173]  W. Simpson,et al.  Correlations among Electronic Transitions for Carbonyl and for Carboxyl in the Vacuum Ultraviolet , 1963 .

[174]  J. Hollas.  Vapour-phase ultra-violet absorption spectra of indene, indole, coumarone and thionaphthene , 1963 .

[175]  Rudolph Pariser,et al.  Theory of the Electronic Spectra and Structure of the Polyacenes and of Alternant Hydrocarbons , 1956 .