Origin invariant optical rotation in the length dipole gauge without London atomic orbitals

被引:18
作者
Caricato, Marco [1 ]
机构
[1] Univ Kansas, Dept Chem, Lawrence, KS 66045 USA
基金
美国国家科学基金会;
关键词
DENSITY-FUNCTIONAL THEORY; AB-INITIO CALCULATION; COUPLED-CLUSTER CALCULATIONS; HARTREE-FOCK; CHIROPTICAL PROPERTIES; ROTATORY DISPERSION; CIRCULAR-DICHROISM; BASIS-SETS; MOLECULES;
D O I
10.1063/5.0028849
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
We present an approach to perform origin invariant optical rotation calculations in the length dipole gauge without recourse to London atomic orbitals, called origin invariant length gauge [LG(OI)]. The LG(OI) approach works with any approximate wave function or density functional method, but here we focus on the implementation with the coupled cluster (CC) with single and double excitations method because of the lack of production-level alternatives. Preliminary numerical tests show the efficacy of the LG(OI) procedure and indicate that putting the origin in the center of mass of a molecule may not be an optimal choice for conventional CC-LG calculations.
引用
收藏
页数:5
相关论文
共 39 条
[1]   Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules [J].
Autschbach, J ;
Patchkovskii, S ;
Ziegler, T ;
van Gisbergen, SJA ;
Baerends, EJ .
JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (02) :581-592
[2]   Time-Dependent Density Functional Theory for Calculating Origin-Independent Optical Rotation and Rotatory Strength Tensors [J].
Autschbach, Jochen .
CHEMPHYSCHEM, 2011, 12 (17) :3224-3235
[3]   Computing Chiroptical Properties with First-Principles Theoretical Methods: Background and Illustrative Examples [J].
Autschbach, Jochen .
CHIRALITY, 2009, 21 (1E) :E116-E152
[4]   Helical Chains of Diatomic Molecules as a Model for Solid-State Optical Rotation [J].
Balduf, Ty ;
Caricato, Marco .
JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (07) :4329-4340
[5]  
Barron L. D., 2004, Molecular Light Scattering and Optical Activity, V2nd
[6]   Coupled-cluster theory in quantum chemistry [J].
Bartlett, Rodney J. ;
Musial, Monika .
REVIEWS OF MODERN PHYSICS, 2007, 79 (01) :291-352
[7]   A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377
[8]   OPTICAL ACTICITY OR ORIENTED MOLECULES [J].
BUCKINGHAM, AD ;
DUNN, MB .
JOURNAL OF THE CHEMICAL SOCIETY A -INORGANIC PHYSICAL THEORETICAL, 1971, (12) :1988-+
[9]   Hartree-Fock and density functional theory ab initio calculation of optical rotation using GIAOs: Basis set dependence [J].
Cheeseman, JR ;
Frisch, MJ ;
Devlin, FJ ;
Stephens, PJ .
JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (05) :1039-1046
[10]   Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules [J].
Crawford, T. Daniel ;
Stephens, Philip J. .
JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (06) :1339-1345