ANALYTIC ENERGY GRADIENTS FOR THE 2-DETERMINANT COUPLED-CLUSTER METHOD WITH APPLICATION TO SINGLET EXCITED-STATES OF BUTADIENE AND OZONE

被引:61
作者
SZALAY, PG [1 ]
BARTLETT, RJ [1 ]
机构
[1] UNIV FLORIDA, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA
关键词
D O I
10.1063/1.467416
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Recently, the coupled cluster method has been generalized to a two-determinant reference (TD-CC method) applicable to open-shell singlet states. In this paper, we report the formulas and an efficient algorithm to calculate analytic energy derivatives for this new method. The implementation has been carried out in the ACES II many-body nb initio program system. The new method was first applied to the B-1(u) state of butadiene and several excited states of ozone. We report geometries and one-electron properties for those states.
引用
收藏
页码:4936 / 4944
页数:9
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共 67 条
[41]   MCSCF MCLR STUDIES OF POTENTIAL-ENERGY SURFACES, SPECTRA, AND PROPERTIES OF THE X1A1 AND A3B2 STATES OF OZONE [J].
NORDFORS, D ;
AGREN, H ;
JENSEN, HJA .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1991, 40 (04) :475-490
[42]  
PALDUS J, 1992, METHODS COMPUTATIONA, V4, P99
[43]  
PALDUS J, 1983, NEW HORIZONS QUANTUM, P31
[44]   A THEORETICAL-STUDY OF HYPERFINE COUPLING-CONSTANTS [J].
PERERA, SA ;
WATTS, JD ;
BARTLETT, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (02) :1425-1434
[45]   Derivative Studies in Hartree-Fock and Moller-Plesset Theories [J].
Pople, J. A. ;
Krishnan, R. ;
Schlegel, H. B. ;
Binkley, J. S. .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1979, 16 :225-241
[46]   AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J].
PULAY, P .
MOLECULAR PHYSICS, 1969, 17 (02) :197-&
[47]   ACCURATE BINDING-ENERGIES OF DIBORANE, BORANE CARBONYL, AND BORAZANE DETERMINED BY MANY-BODY PERTURBATION-THEORY [J].
REDMON, LT ;
PURVIS, GD ;
BARTLETT, RJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (11) :2856-2862
[48]   SINGLE-REFERENCE THEORIES OF MOLECULAR EXCITED-STATES WITH SINGLE AND DOUBLE SUBSTITUTIONS [J].
RICO, RJ ;
HEADGORDON, M .
CHEMICAL PHYSICS LETTERS, 1993, 213 (3-4) :224-232
[49]   MULTIREFERENCE COUPLED CLUSTER THEORY IN FOCK SPACE - WITH AN APPLICATION TO S-TETRAZINE [J].
RITTBY, CML ;
BARTLETT, RJ .
THEORETICA CHIMICA ACTA, 1991, 80 (06) :469-482
[50]   AN OPEN-SHELL SPIN-RESTRICTED COUPLED CLUSTER METHOD - APPLICATION TO IONIZATION-POTENTIALS IN N-2 [J].
RITTBY, M ;
BARTLETT, RJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (11) :3033-3036