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2

J. Finley, P.-Å. Malmqvist, B. O. Roos, and L. Serrano-Andrés.
The multi-state CASPT2 method.
Chem. Phys. Letters, 288:299-306, 1998.

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J. D. Watts, J. Gauss, and R. J. Bartlett.
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P. Neogrády and M. Urban.
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U. Wahlgren.
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H. Partridge, S. R. Langhoff, and C. W. Bauschlicher.
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P. R. Taylor.
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M. R. A. Blomberg, P. E. M. Siegbahn, and B. O. Roos.
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B. O. Roos.
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10

R. Pou-Amérigo, M. Merchán, I. Nebot-Gil, P.-Å. Malmqvist, and B. O. Roos.
The chemical bonds in CuH, Cu$_2$, NiH, and Ni$_2$ studied with multiconfigurational second order perturbation theory.
J. Chem. Phys., 101:4893, 1994.

11

K. Andersson and B. O. Roos.
Excitation energies in the nickel atom studied with the complete active space SCF method and second-order perturbation theory.
Chem. Phys. Letters, 191:507, 1992.

12

G. Herzberg.
Molecular Spectra and Molecular Structure.
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13

P. R. Taylor.
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14

R. González-Luque, M. Merchán, and B. O. Roos.
A theoretical determination of the dissociation energy of the nitric oxide dimer.
Theor. Chim. Acta, 88:425, 1994.

15

M. Peric, B. Engels, and S. D. Peyerimhoff.
Theoretical spectroscopy on small molecules.
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16

T. Helgaker.
Optimization of minima and saddle points.
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17

R. Lindh.
Curvature-weighted redundant coordinates in molecular geometry optimizations.
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18

M. Rubio, M. Merchán, E. Ortí, and B. O. Roos.
A theoretical study of the electronic spectrum of naphthalene.
Chem. Phys., 179:395, 1994.

19

B. O. Roos, M. P. Fülscher, Per-Åke Malmqvist, M. Merchán, and L. Serrano-Andrés.
Theoretical studies of electronic spectra of organic molecules.
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20

B. O. Roos, K. Andersson, M. P. Fülscher, P.-Å. Malmqvist, L. Serrano-Andrés, K. Pierloot, and M. Merchán.
Multiconfigurational perturbation theory: Applications in electronic spectroscopy.
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21

L. Serrano-Andrés and B. O. Roos.
Theoretical study of the absorption and emission spectra of indole in gas and in a solvent.
J. Am. Chem. Soc., 118:185, 1996.

22

L. Serrano-Andrés, M. Fülscher, B. O. Roos, and M. Merchán.
Theoretical study of the electronic spectrum of imidazole.
J. Chem. Phys., 100:6484, 1996.

23

L. Serrano-Andrés.
Theoretical Study of the Electronic Spectra of Organic Systems.
PhD thesis, University of Valencia, Dept. Química Física, Dr. Moliner 50, Burjassot,E-46100 Valencia, Spain, 1994.

24

L. Serrano-Andrés, M. Merchán, M. Fülscher, and B. O. Roos.
A theoretical study of the electronic spectrum of thiophene.
Chem. Phys. Letters, 211:125, 1993.

25

K. Kaufmann, W. Baumeister, and M. Jungen.
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26

M. P. Fülscher and B. O. Roos.
The excited states of pyrazine: A basis set study.
Theor. Chim. Acta, 87:403, 1994.

27

K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski.
Second-order perturbation theory with a CASSCF reference function.
J. Phys. Chem., 94:5483, 1990.

28

K. Andersson, P.-Å. Malmqvist, and B. O. Roos.
Second-order perturbation theory with a complete active space self-consistent field reference function.
J. Chem. Phys., 96:1218, 1992.

29

K. Andersson.
Multiconfigurational Perturbation Theory.
PhD thesis, University of Lund, Theor. Chemistry, Chem. Center, P.O.B. 124,S-221 00 Lund, Sweden, 1992.

30

B. O. Roos and K. Andersson.
Multiconfigurational perturbation theory with level shift -- the Cr$_2$ potential revisited.
Chem. Phys. Letters, 245:215, 1995.

31

N. Forsberg and P.-Å. Malmqvist.
Multiconfiguration perturbation theory with imaginary level shift.
Submitted to Chem. Phys. Lett., 1996.

32

B. O. Roos, K. Andersson, M. P. Fülscher, L. Serrano-Andrés, K. Pierloot, M. Merchán, and V. Molina.
Applications of level shift corrected perturbation theory in electronic spectroscopy.
J. Mol. Struct. Theochem, 388:257, 1996.

33

L. Serrano-Andrés, M. Merchán, I. Nebot-Gil, R. Lindh, and B. O. Roos.
Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene.
J. Chem. Phys., 98:3151, 1993.

34

M. P. Fülscher, L. Serrano-Andrés, and B. O. Roos.
A theoretical study of the electronic spectra of adenine and guanine.
J. Am. Chem. Soc., submitted, 1997.

35

L. Serrano-Andrés and M. P. Fülscher.
Theoretical study of the electronic spectroscopy of peptides. 1. The peptidic bond: Primary, secondary, and tertiary amides.
J. Am. Chem. Soc., 118:12190, 1996.

36

M. Merchán, E. Ortí, and B. O. Roos.
Theoretical determination of the electronic spectrum of free base of porphin.
Chem. Phys. Letters, 226:27, 1994.

37

L. Serrano-Andrés and B. O. Roos.
A theoretical study of the indigoid dyes and their chromophore.
Chem. Eur. J., 3:717, 1997.

38

K. Pierloot, E. Van Praet, L. G. Vanquickenborne, and B. O. Roos.
Systematic ab initio study of the ligand field spectra of hexacyanometalate complexes.
J. Phys. Chem., 97:12220, 1993.

39

K. Pierloot, J. O. A. De Kerpel, U. Ryde, and B. O. Roos.
A theoretical study of the electronic spectrum of plastocyanin.
J. Am. Chem. Soc., 119:218, 1997.

40

K. Pierloot, E. Tsokos, and B. O. Roos.
3p-3d intershell correlation effects in transition metal ions.
Chem. Phys. Letters, 214:583, 1993.

41

K. Andersson.
Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function.
Theor. Chim. Acta, 91:31, 1995.

42

M. Merchán and R. González-Luque.
Ab Initio study on the low-lying excited states of retinal.
J. Chem. Phys., 106:1112, 1997.

43

L. Serrano-Andrés, M. Merchán, B. O. Roos, and R. Lindh.
Theoretical study of the internal charge transfer in aminobenzonitriles.
J. Am. Chem. Soc., 117:3189, 1995.

44

M. Merchán, R. Pou-Amérigo, and B. O. Roos.
A theoretical study of the dissociation energy of Ni$^+_2$. A case of broken symmetry.
Chem. Phys. Letters, 252:405, 1996.

45

M. P. Fülscher, S. Matzinger, and B. Bally.
Excited states in polyene radical cations. An ab initio theoretical study.
Chem. Phys. Letters, 236:167, 1995.

46

M. Rubio, M. Merchán, E. Ortí, and B. O. Roos.
Theoretical study of the electronic spectra of the biphenyl cation and anion.
J. Phys. Chem., 99:14980, 1995.

47

G. Karlström.
A new approach to the modeling of dielectric media effects in ab initio quantum chemical calculations.
J. Phys. Chem., 92:1315, 1988.

48

L. Serrano-Andrés, M. P. Fülscher, and G. Karlström.
Int. J. Quantum Chem., in press, 1997.

49

A. Bernhardsson, R. Lindh, G. Karlström, and B. O. Roos.
Direct self-consistent reaction field with Pauli repulsion: Solvation effects on methylene peroxide.
Chem. Phys. Letters, 251:141, 1996.

50

F. Ford, T. Yuzawa, M. S. Platz amd S. Matzinger, and M. P. Fülscher.
The rearrangement of dimethylcarbene to propene: A laser flash photolysis and ab initio study.
Submitted to J. Am. Chem. Soc., 1997.

51

S. Matzinger and M. P. Fülscher.
Methyl substitution in carbenes. A theoretical prediction of the singlet-triplet energy separation of dimethylcarbene.
J. Phys. Chem., 99:10747, 1995.

52

W. J. Hehre.
Practical Strategies for Electronic Structure Calculations.
Wavefunction, Irvine, California, 1995.

53

T. A. Halgren and W. N. Lipscomb.
Chem. Phys. Letters, 50:225, 1977.

54

J. D. Evanseck and K. N. Houk.
J. Am. Chem. Soc., 112:9148, 1990.

55

T. J. Lee and P. R. Taylor.
Int. J. Quantum Chem., 23:199, 1989.

56

T. J. Lee and G. E. Scuseria.
Achieving chemical accuracy with coupled-cluster theory.
In S. R. Langhoff, editor, Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, page 47. Kluwer Academic Publishers, Dordrecht, The Netherlands, 1995.

57

J. Almlöf and P. R. Taylor.
General contraction of gaussian basis sets. I. Atomic natural orbitals for first- and second row atoms.
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58

C. W. Bauschlicher and S. R. Langhoff.
Chem. Rev., 91:701, 1991.

59

K. Pierloot, B. Dumez, P.-O. Widmark, and B. O. Roos.
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. IV. Medium size basis sets for the atoms H-Kr.
Theor. Chim. Acta, 90:87, 1995.

60

R. Pou-Amérigo, M. Merchán, I. Nebot-Gil, P.-O. Widmark, and B. O. Roos.
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions III. First row transition metal atoms.
Theor. Chim. Acta, 92:149, 1995.

61

P.-O. Widmark, P.-Å. Malmqvist, and B. O. Roos.
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. I. First row atoms.
Theor. Chim. Acta, 77:291, 1990.

62

P.-O. Widmark, B. J. Persson, and B. O. Roos.
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. II. Second row atoms.
Theor. Chim. Acta, 79:419, 1991.

63

K. Andersson, M. R. A. Blomberg, M. P. Fülscher, G. Karlström, R. Lindh, P.-Å. Malmqvist, P. Neogrády, J. Olsen, B. O. Roos, A. J. Sadlej, M. Schütz, L. Seijo, L. Serrano-Andrés, P. E. M. Siegbahn, and P.-O. Widmark.
MOLCAS Version 4.0.
Dept. of Theor. Chem., Chem. Center, Univ. of Lund, P.O.B. 124, S-221 00 Lund, Sweden, Lund, 1997.