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Index
- 1
-
H. J. Aa. Jensen, H. Ågren, and J. Olsen.
SIRIUS: A GENERAL-PURPOSE DIRECT SECOND-ORDER MCSCF PROGRAM.
IN E. CLEMENTI, EDITOR, MODERN TECHNIQUES IN COMPUTATIONAL
CHEMISTRY. ESCOM, LEIDEN, 1991.
- 1
-
P. R. TAYLOR.
SYMMETRY-ADAPTED INTEGRAL DERIVATIVES.
THEOR. CHIM. ACTA, 69:447, 1986.
- 2
-
T. YANAI, D. P. TEW, AND N. C. HANDY.
CHEM. PHYS. LETT., 393:51, 2004.
- 3
-
Y. TAWADA, T. TSUNEDA, S. YANAGISAWA, T. YANAI, AND K. HIRAO.
J. CHEM. PHYS., 120:8425, 2004.
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C. ANGELI, R. CIMIRAGLIA, S. EVANGELISTI, T. LEININGER, AND J.-P. MALRIEU.
J. CHEM. PHYS., 114:10252, 2001.
- 5
-
C. ANGELI, R. CIMIRAGLIA, AND J.-P. MALRIEU.
CHEM. PHYS. LETT., 350:297, 2001.
- 6
-
C. ANGELI, R. CIMIRAGLIA, AND J.-P. MALRIEU.
J. CHEM. PHYS., 117:9138, 2002.
- 7
-
K. ANDERSSON, P.-Å. MALMQVIST, AND B. O. ROOS.
J. CHEM. PHYS., 96:1218, 1992.
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-
K. G. DYALL.
J. CHEM. PHYS., 102:4909, 1995.
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-
W. KLOPPER AND C. C. M. SAMSON.
J. CHEM. PHYS., 116:6397, 2002.
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C. C. M. SAMSON, W. KLOPPER, AND T. HELGAKER.
COMP. PHYS. COMMUN., 149:1, 2002.
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-
P. NORMAN, D. M. BISHOP, H. J. AA. JENSEN, AND J. ODDERSHEDE.
J. CHEM. PHYS., 115:10323, 2001.
- 12
-
F. JENSEN.
J. CHEM. PHYS., 115:9113, 2001.
- 13
-
P.-O. ÅSTRAND, K. RUUD, AND P. R. TAYLOR.
CALCULATION OF THE VIBRATIONAL WAVE FUNCTION OF POLYATOMIC MOLECULES.
J. CHEM. PHYS., 112:2655, 2000.
- 14
-
K. RUUD, P.-O. ÅSTRAND, AND P. R. TAYLOR.
AN EFFICIENT APPROACH FOR CALCULATING VIBRATIONAL WAVE FUNCTIONS AND
ZERO-POINT VIBRATIONAL CORRECTIONS TO MOLECULAR PROPERITES OF POLYATOMIC
MOLECULES.
J. CHEM. PHYS., 112:2668, 2000.
- 15
-
K. RUUD, J. LOUNILA, AND J. VAARA.
TEMPERATURE- AND ISOTOPE-EFFECTS ON NUCLEAR MAGNETIC SHIELDING
CONSTANTS IN POLYATOMIC MOLECULES.
TO BE SUBMITTED.
- 16
-
S. CORIANI, P. JØRGENSEN, A. RIZZO, K. RUUD, AND J. OLSEN.
AB INITIO DETERMINATIONS OF MAGNETIC CIRCULAR DICHROISM.
CHEM. PHYS. LETT., 300:61, 1999.
- 17
-
P.-O. WIDMARK, . MALMQVIST, AND B. O. ROOS.
DENSITY MATRIX AVERAGED ATOMIC NATURAL ORBITAL (ANO) BASIS SETS FOR
CORRELATED MOLECULAR WAVE FUNCTIONS.
THEOR. CHIM. ACTA, 77:291, 1990.
- 18
-
P.-O. WIDMARK, B. J. PERSSON, AND B. O. ROOS.
THEOR. CHIM. ACTA, 79:419, 1991.
- 19
-
H. J. AA. JENSEN, P. JØRGENSEN, H. ÅGREN, AND J. OLSEN.
SECOND-ORDER MØLLER-PLESSET PERTURBATION THEORY AS A
CONFIGURATION AND ORBITAL GENERATOR IN MULTICONFIGURATION SELF-CONSISTENT
FIELD CALCULATIONS.
J. CHEM. PHYS., 88:3834, 1988.
ERRATUM 89, 5354 (1988).
- 20
-
H. J. AA. JENSEN, P. JØRGENSEN, AND H. ÅGREN.
EFFICIENT OPTIMIZATION OF LARGE-SCALE MCSCF WAVE-FUNCTIONS WITH A
RESTRICTED STEP ALGORITHM.
J. CHEM. PHYS., 87:451, 1987.
- 21
-
T. U. HELGAKER, J. ALML¨OF, H. J. AA. JENSEN, AND P. JØRGENSEN.
MOLECULAR HESSIANS FOR LARGE-SCALE MCSCF WAVE FUNCTIONS.
J. CHEM. PHYS., 84:6266, 1986.
- 22
-
R. FLETCHER.
PRACTICAL METHODS OF OPTIMIZATION VOL.1 - UNCONSTRAINED
OPTIMIZATION.
J. WILEY & SONS LTD., NEW YORK, 1981.
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-
T. HELGAKER.
TRANSITION-STATE OPTIMIZATIONS BY TRUST-REGION IMAGE MINIMIZATION.
CHEM. PHYS. LETT., 182:503, 1991.
- 24
-
P. JØRGENSEN, H. J. AA. JENSEN, AND T. HELGAKER.
A GRADIENT EXTREMAL WALKING ALGORITHM.
THEOR. CHIM. ACTA, 73:55, 1988.
- 25
-
H. J. AA. JENSEN, P. JØRGENSEN, AND T. HELGAKER.
SYSTEMATIC DETERMINATION OF MCSCF EQUILIBRIUM AND TRANSITION
STRUCTURES AND REACTION PATHS.
J. CHEM. PHYS., 85:3917, 1986.
- 26
-
A. BANERJEE, N. ADAMS, J. SIMONS, AND R. SHEPHARD.
J. PHYS. CHEM., 89:52, 1985.
- 27
-
T. HELGAKER, E. UGGERUD, AND H. J. AA. JENSEN.
INTEGRATION OF THE CLASSICAL EQUATIONS OF MOTION ON AB INITIO
MOLECULAR POTENTIAL ENERGY SURFACES USING GRADIENTS AND HESSIANS:
APPLICATION TO TRANSLATIONAL ENERGY RELEASE UPON FRAGMENTATION.
CHEM. PHYS. LETT., 173:145, 1990.
- 28
-
R. STECKLER, G. M. THURMAN, J. D. WATTS, AND R. J. BARTLETT.
AB INITIO DIRECT DYNAMICS STUDY OF OH + HCL CL
+ HO.
J. CHEM. PHYS., 106:3926, 1997.
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-
V. BAKKEN AND T. HELGAKER.
J. CHEM. PHYS., 117:9160, 2002.
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G. FOGARASI, X. F. ZHOU, P. W. TAYLOR, AND P. PULAY.
THE CALCULATION OF AB INITIO MOLECULAR GEOMETRIES - EFFICIENT
OPTIMIZATION BY NATURAL INTERNAL COORDINATES AND EMPIRICAL CORRECTION BY
OFFSET FORCES.
J. AM. CHEM. SOC., 114:8191, 1992.
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P. PULAY AND G. FOGARASI.
GEOMETRY OPTIMIZATION IN REDUNDANT INTERNAL COORDINATES.
J. CHEM. PHYS., 96:2856, 1992.
- 32
-
R. LINDH, A. BERNHARDSSON, G. KARLSTR¨OM, AND . MALMQVIST.
ON THE USE OF A HESSIAN MODEL FUNCTION IN MOLECULAR GEOMETRY
OPTIMIZATIONS.
CHEM. PHYS. LETT., 241:423, 1995.
- 33
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J. BAKER.
TECHNIQUES FOR GEOMETRY OPTIMIZATION: A COMPARISON OF CARTESIAN AND
NATURAL INTERNAL COORDINATES.
J. COMPUT. CHEM., 14:1085, 1993.
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J. M. BOFILL.
UPDATED HESSIAN MATRIX AND THE RESTRICTED STEP METHOD FOR LOCATING
TRANSITION STRUCTURES.
J. COMPUT. CHEM., 15:1, 1994.
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C. J. CERJAN AND W. H. MILLER.
ON FINDING TRANSITION STATES.
J. CHEM. PHYS., 75:2800, 1981.
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K. FUKUI.
ACC. CHEM. RES., 14:363, 1981.
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K. RUUD, T. HELGAKER, AND E. UGGERUD.
J. MOL. STRUCT. (THEOCHEM), 393:59, 1997.
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J. CIOSLOWSKI.
A NEW POPULATION ANALYSIS BASED ON ATOMIC POLAR TENSORS.
J. AM. CHEM. SOC., 111:8333, 1989.
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P.-O. ÅSTRAND, K. RUUD, K. V. MIKKELSEN, AND T. HELGAKER.
ATOMIC CHARGES OF THE WATER MOLECULE AND THE WATER DIMER.
J. PHYS. CHEM. A, 102:7686, 1998.
- 40
-
G. PLACZEK.
HANDBUCH DER RADIOLOGIE, 6(2):205, 1934.
- 41
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T. HELGAKER, K. RUUD, K. L. BAK, P. JØRGENSEN, AND J. OLSEN.
VIBRATIONAL RAMAN OPTICAL ACTIVITY CALCULATIONS USING LONDON ATOMIC
ORBITALS.
FARADAY DISCUSS., 99:165, 1994.
- 42
-
A. D. BUCKINGHAM.
PERMANENT AND INDUCED MOLECULAR MOMENTS AND LONG-RANGE INTERMOLECULAR
FORCES.
ADV. CHEM. PHYS., 12:107, 1967.
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W. HSUTTNER, M. K. LO, AND W. H. FLYGARE.
MOLECULAR G-VALUE TENSOR, THE MOLECULAR SUSCEPTIBILITY TENSOR, AND
THE SIGN OF THE ELECTRIC DIPOLE MOMENT IN FORMALDEHYDE.
J. CHEM. PHYS., 48:1206, 1968.
- 44
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J. SPIEKERMANN AND D. H. SUTTER.
MOLECULAR G-VALUES, MAGNETIC SUSCEPTIBILITY ANISOTROPIES, SECOND
MOMENTS OF THE ELECTRONIC CHARGE DISTRIBUTION , MOLECULAR ELECTRIC QUADRUPOLE
MOMENT, AND N NUCLEAR QUADRUPOLE COUPLING OF NITROETHYLENE,
CHCHNO.
Z. NATURFORSCH. A, 46:715, 1991.
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K. RUUD AND T. HELGAKER.
THE MAGNETIZABILITY, ROTATIONAL G TENSOR, AND QUADRUPOLE MOMENT OF
PF REVISITED.
CHEM. PHYS. LETT., 264:17, 1997.
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M. JASZU´NSKI, S. SZYM´ANSKI, O. CHRISTIANSEN, P. JØRGENSEN,
T. HELGAKER, AND K. RUUD.
NMR PROPERTIES OF N - A COMPARISON OF THEORY AND
EXPERIMENT.
CHEM. PHYS. LETT., 243:144, 1995.
- 47
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J. OLSEN AND P. JØRGENSEN.
LINEAR AND NONLINEAR RESPONSE FUNCTIONS FOR AN EXACT STATE AND FOR AN
MCSCF STATE.
J. CHEM. PHYS., 82:3235, 1985.
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E. S. NIELSEN, P. JØRGENSEN, AND J. ODDERSHEDE.
J. CHEM. PHYS., 73:6238, 1980.
- 49
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J. ODDERSHEDE, P. JØRGENSEN, AND D. YEAGER.
COMPUT. PHYS. REP., 2:33, 1984.
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M. J. PACKER, E. K. DALSKOV, T. ENEVOLDSEN, H. J. AA. JENSEN, AND
J. ODDERSHEDE.
J. CHEM. PHYS., SUBMITTED.
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E. K. DALSKOV AND S. P. A.SAUER.
J. PHYS. CHEM. A, 102:5269, 1998.
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S. P. A. SAUER.
SECOND ORDER POLARIZATION PROPAGATOR APPROXIMATION WITH CUPLED
CLUSTER SINGLES AND DOUBLES AMPLITUDES - SOPPA(CCSD): THE POLARIABILITY AND
HYPERPOLARIZABILITY OF LI.
J. PHYS. B: AT. MOL. PHYS., 30:3773-3780, 1997.
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K. WOLINSKI, J. F. HINTON, AND P. PULAY.
EFFICIENT IMPLEMENTATION OF THE GAUGE-INDEPENDENT ATOMIC ORBITAL
METHOD FOR NMR CHEMICAL SHIFT CALCULATIONS.
J. AM. CHEM. SOC., 112:8251, 1990.
- 54
-
K. RUUD, T. HELGAKER, R. KOBAYASHI, P. JØRGENSEN, K. L. BAK, AND H. J. AA.
JENSEN.
MULTICONFIGURATIONAL SELF CONSISTENT FIELD (MCSCF) CALCULATIONS OF
NUCLEAR SHIELDINGS USING LONDON ATOMIC ORBITALS.
J. CHEM. PHYS., 100:8178, 1994.
- 55
-
K. RUUD, T. HELGAKER, K. L. BAK, P. JØRGENSEN, AND H. J. AA. JENSEN.
HARTREE-FOCK LIMIT MAGNETIZABILITIES FROM LONDON ORBITALS.
J. CHEM. PHYS., 99:3847, 1993.
- 56
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K. RUUD, T. HELGAKER, K. L. BAK, P. JØRGENSEN, AND J. OLSEN.
ACCURATE MAGNETIZABILITIES OF THE ISOELECTRONIC SERIES BEH,
BH AND CH. THE MCSCF-GIAO APPROACH.
CHEM. PHYS., 195:157, 1995.
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P. LAZZERETTI, M. MALAGOLI, AND R. ZANASI.
COMPUTATIONAL APPROACH TO MOLECULAR MAGNETIC PROPERTIES BY CONTINUOUS
TRANSFORMATION OF THE ORIGIN OF THE CURRENT DENSITY.
CHEM. PHYS. LETT., 220:299, 1994.
- 58
-
P. LAZZERETTI.
RING CURRENTS.
PROG. NUC. MAGN. PROP. SPECTR, 36:1-88, 2000.
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A. LIGABUE, S. P. A. SAUER, AND P. LAZZERETTI.
CORRELATED AND GAUGE INVEARIANT CALCULATIONS OF NUCLEAR MAGNETIC
SHIELDINGS CONSTANTS USING THE CTOCD-DZ APPROACH.
J. CHEM. PHYS., 118:6830-6845, 2003.
- 60
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O. VAHTRAS, H. ÅGREN, P. JØRGENSEN, H. J. AA. JENSEN, S. B. PADKJÆR,
AND T. HELGAKER.
INDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANTS FROM
MULTICONFIGURATIONAL LINEAR RESPONSE THEORY.
J. CHEM. PHYS., 96:6120, 1992.
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S. P. A. SAUER.
THEORETICAL ESTIMATES OF THE ROTATIONAL G-FACTOR, MAGNETIZABILITY AND
ELECTRIC DIPOLE MOMENT OF GAH.
CHEM. PHYS. LETT., 260:271, 1996.
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T. ENEVOLDSEN, J. ODDERSHEDE, AND S. P. A. SAUER.
CORRELATED CALCULATIONS OF INDIRECT NUCLEAR SPIN-SPIN COUPLING
CONSTANTS USING SECOND-ORDER POLARIZATION PROPAGATOR APPROXIAMTIONS: SOPPA
AND SOPPA(CCSD).
THEOR. CHEM. ACC., 100:275, 1998.
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J. OLSEN, K. L. BAK, K. RUUD, T. HELGAKER, AND P. JØRGENSEN.
ORBITAL CONNECTIONS FOR PERTURBATION DEPENDENT BASIS SETS.
THEOR. CHIM. ACTA, 90:421, 1995.
- 64
-
T. H. DUNNING JR.
GAUSSIAN BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS.
I. THE ATOMS BORON THROUGH NEON AND HYDROGEN.
J. CHEM. PHYS., 90:1007, 1989.
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-
R. A. KENDALL, T. H. DUNNING JR., AND R. J. HARRISON.
ELECTRON-AFFINITIES OF THE 1ST-ROW ATOMS REVISITED - SYSTEMATIC
BASIS-SETS AND WAVE-FUNCTIONS.
J. CHEM. PHYS., 96:6796, 1992.
- 66
-
D. E. WOON AND T. H. DUNNING JR.
GAUSSIAN BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS.
III. THE ATOMS ALUMINIUM THROUGH ARGON.
J. CHEM. PHYS., 98:1358, 1993.
- 67
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D. E. WOON AND T. H. DUNNING JR.
GAUSSIAN BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS.
IV. CALCULATION OF STATIC ELECTRICAL RESPONSE PROPERTIES.
J. CHEM. PHYS., 100:2975, 1994.
- 68
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K. RUUD, T. HELGAKER, P. JØRGENSEN, AND K. L. BAK.
THEORETICAL CALCULATIONS OF THE MAGNETIZABILITY OF SOME SMALL
FLUORINE-CONTAINING MOLECULES USING LONDON ATOMIC ORBITALS.
CHEM. PHYS. LETT., 223:12, 1994.
- 69
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K. RUUD, H. SKAANE, T. HELGAKER, K. L. BAK, AND P. JØRGENSEN.
MAGNETIZABILITY OF HYDROCARBONS.
J. AM. CHEM. SOC., 116:10135, 1994.
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A. SCH¨AFER, H. HORN, AND R. AHLRICHS.
FULLY OPTIMIZED CONTRACTED GAUSSIAN BASIS SETS FOR ATOMS LI TO
KR.
J. CHEM. PHYS., 97:2571, 1992.
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A. SCH¨AFER, C. HUBER, AND R. AHLRICHS.
J. CHEM. PHYS., 100:5829, 1994.
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T. HELGAKER, M. JASZU´NSKI, AND K. RUUD.
AB INITIO METHODS FOR THE CALCULATION OF NMR SHIELDING
CONSTANTS AND INDIRECT SPIN-SPIN COUPLING CONSTANTS.
CHEM. REV., 99:293, 1999.
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J. GAUSS, K. RUUD, AND T. HELGAKER.
PERTURBATION-DEPENDENT ATOMIC ORBITALS FOR THE CALCULATION OF
SPIN-ROTATION CONSTANTS AND ROTATIONAL G TENSORS.
J. CHEM. PHYS., 105:2804, 1996.
- 74
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K. RUUD, T. HELGAKER, P. JØRGENSEN, AND K. L. BAK.
AN AB INITIO NUCLEAR MAGNETIC RESONANCE SPECTRUM OF
VINYLLITHIUM.
CHEM. PHYS. LETT., 226:1, 1994.
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B. FERNANDEZ, P. JØRGENSEN, J. BYBERG, J. OLSEN, T. HELGAKER, AND H. J. AA.
JENSEN.
SPIN POLARIZATION IN RESTRICTED ELECTRONIC-STRUCTURE THEORY -
MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATIONS OF HYPERFINE
COUPLING-CONSTANTS.
J. CHEM. PHYS., 97:3412, 1992.
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B. FERNANDEZ AND P. JØRGENSEN.
EVALUATION OF HYPERFINE COUPLING TENSORS OF THE BEH AND BEF
RADICALS.
CHEM. PHYS. LETT., 232:463, 1995.
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K. L. BAK, P. JØRGENSEN, T. HELGAKER, K. RUUD, AND H. J. AA. JENSEN.
GAUGE-ORIGIN INDEPENDENT MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD
THEORY FOR VIBRATIONAL CIRCULAR DICHROISM.
J. CHEM. PHYS., 98:8873, 1993.
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K. L. BAK, AA. E. HANSEN, K. RUUD, T. HELGAKER, J. OLSEN, AND P. JØRGENSEN.
AB INITIO CALCULATION OF ELECTRONIC CIRCULAR DICHROISM FOR
TRANS-CYCLOOCTENE USING LONDON ATOMIC ORBITALS.
THEOR. CHIM. ACTA, 90:441, 1995.
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P. L. POLAVARAPU.
AB INITIO MOLECULAR OPTICAL ROTATIONS AND ABSOLUTE
CONFIGURATIONS.
MOL. PHYS., 91:551, 1997.
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P. L. POLAVARAPU, D. K.CHAKRABORTY, AND K. RUUD.
MOLECULAR OPTICAL ROTATIONS: AN EVALUATION OF SEMIEMPIRICAL MODELS.
CHEM. PHYS. LETT., 319:595, 2000.
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K. RUUD, T. HELGAKER, J. OLSEN, P. JØRGENSEN, AND K. L. BAK.
A NUMERICALLY STABLE ORBITAL CONNECTION FOR THE CALCULATION OF
ANALYTICAL HESSIANS USING PERTURBATION DEPENDENT BASIS SETS.
CHEM. PHYS. LETT., 235:47, 1995.
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K. L. BAK, P. JØRGENSEN, T. HELGAKER, K. RUUD, AND H. J. AA. JENSEN.
BASIS SET CONVERGENCE OF ATOMIC AXIAL TENSORS OBTAINED FROM
SELF-CONSISTENT FIELD CALCULATIONS USING LONDON ATOMIC ORBITALS.
J. CHEM. PHYS., 100:6620, 1994.
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K. L. BAK, P. JøRGENSEN, T. HELGAKER, AND K. RUUD.
BASIS SET CONVERGENCE AND CORRELATION EFFECTS IN VIBRATIONAL CIRCULAR
DICHROISM CALCULATIONS USING LONDON ATOMIC ORBITALS.
FARADAY DISCUSS., 99:121, 1994.
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M. PECUL, K. RUUD, AND T. HELGAKER.
CHEM. PHYS. LETT., 388:110, 2004.
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J. R. CHEESEMAN, M. J. FRISCH, F. J. DEVLIN, AND P. J. STEPHENS.
HARTREE-FOCK AND DENSITY FUNCTIONAL THEORY AB INITIO
CALCULATION OF OPTICAL ROTATION USING GIAOS: BASIS SET DEPENDENCE.
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R. D. AMOS.
ELECTRIC AND MAGNETIC PROPERTIES OF CO, HF, AND HCL, AND
CHF.
CHEM. PHYS. LETT., 87:23, 1982.
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G. ZUBER AND W. HUG.
J. PHYS. CHEM. A, 108:2108, 2004.
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K. RUUD, D. JONSSON, P. NORMAN, H. ÅGREN, T. SAUE, H. J. AA. JENSEN,
P. DAHLE, AND T. HELGAKER.
GENERALIZED INTEGRAL-SCREENING FOR EFFICIENT CALCULATIONS OF
NONLINEAR OPTICAL PROPERTIES OF LARGE MOLECULES.
J. CHEM. PHYS., 108:7973, 1998.
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P. NORMAN, D. JONSSON, H. ÅGREN, P. DAHLE, K. RUUD, T. HELGAKER, AND
H. KOCH.
EFFICIENT PARALLEL IMPLEMENTATION OF RESPONSE THEORY: CALCULATIONS
OF THE SECOND HYPERPOLARIZABILITY OF POLYACENES.
CHEM. PHYS. LETT., 253:1, 1996.
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M. PECUL, T. SAUE, K. RUUD, AND A. RIZZO.
J. CHEM. PHYS., 121:XXXX, 2004.
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A. RIZZO, T. HELGAKER, K. RUUD, A. BARSZCZEWICZ, M. JASZU´NSKI, AND
P. JØRGENSEN.
ELECTRIC FIELD DEPENDENCE OF MAGNETIC PROPERTIES:
MULTICONFIGURATIONAL SELF-CONSISTENT FIELD CALCULATIONS OF
HYPERMAGNETIZABILITIES AND SHIELDING POLARIZABILITIES.
J. CHEM. PHYS., 102:8953, 1995.
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K. V. MIKKELSEN, E. DALGAARD, AND P. SWANSTRØM.
ELECTRON-TRANSFER REACTIONS IN SOLUTION - AN AB INITIO
APPROACH.
J. PHYS. CHEM., 91:3081, 1987.
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K. V. MIKKELSEN, H. ÅGREN, H. J. AA. JENSEN, AND T. HELGAKER.
A MULTICONFIGURATIONAL SELF-CONSISTENT REACTION-FIELD METHOD.
J. CHEM. PHYS., 89:3086, 1988.
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K. V. MIKKELSEN, P. JØRGENSEN, AND H. J. AA. JENSEN.
A MULTICONFIGURATIONAL SELF-CONSISTENT REACTION FIELD RESPONSE
METHOD.
J. CHEM. PHYS., 100:6597, 1994.
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K. V. MIKKELSEN, Y. LUO, H. ÅGREN, AND P. JØRGENSEN.
SOLVENT INDUCED POLARIZABILITIES AND HYPERPOLARIZABILITIES OF
PARA-NITROANILINE STUDIED BY REACTION FIELD LINEAR RESPONSE THEORY.
J. CHEM. PHYS., 100:8240, 1994.
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B. FERNANDEZ, O. CHRISTIANSEN, O. BLUDSKY, P. JØRGENSEN, AND K. V.
MIKKELSEN.
THEORY OF HYPERFINE COUPLING CONSTANTS OF SOLVATED MOLECULES:
APPLICATIONS INVOLVING METHYL AND CLO RADICALS IN DIFFERENT SOLVENTS.
J. CHEM. PHYS., 104:629, 1996.
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K. V. MIKKELSEN, A. CESAR, H. ÅGREN, AND H. J. AA. JENSEN.
MULTICONFIGURATIONAL SELF-CONSISTENT REACTION FIELD-THEORY FOR
NONEQUILIBRIUM SOLVATION.
J. CHEM. PHYS., 103:9010, 1995.
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K. V. MIKKELSEN, P. JØRGENSEN, K. RUUD, AND T. HELGAKER.
A MULTIPOLE REACTION FIELD MODEL FOR GAUGE ORIGIN INDEPENDENT
MAGNETIC PROPERTIES OF SOLVATED MOLECULES.
J. CHEM. PHYS., 106:1170, 1997.
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P.-O. ÅSTRAND, K. V. MIKKELSEN, K. RUUD, AND T. HELGAKER.
MAGNETIZABILITIES AND NUCLEAR SHIELDING CONSTANTS OF THE
FLUOROMETHANES IN GAS PHASE AND SOLUTION.
J. PHYS. CHEM., 100:19771, 1996.
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K. RUUD, P.-O. ÅSTRAND, AND P. R. TAYLOR.
ZERO-POINT VIBRATIONAL EFFECTS ON PROTON SHIELDINGS: FUNCTIONAL-GROUP
CONTRIBUTIONS FROM AB INITIO CALCULATIONS.
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INT. J. QUANTUM CHEM., 40:773, 1991.
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