相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Parallel calculation of CCSD and CCSD(T) analytic first and second derivatives
Michael E. Harding et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Determination of the 19F NMR chemical shielding tensor and crystal structure of 5-fluoro-DL-tryptophan
Xingang Zhao et al.
JOURNAL OF MAGNETIC RESONANCE (2007)
Analytic second derivatives for general coupled-cluster and configuration-interaction models
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds
H Fukaya et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Computation and analysis of 19F substituent chemical shifts of some bridgehead-substituted polycyclic alkyl fluorides
W Adcock et al.
MAGNETIC RESONANCE IN CHEMISTRY (2003)
Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants
AA Auer et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Zero-point vibrational contributions to fluorine shieldings in organic molecules
PO Astrand et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)
Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model:: Nuclear magnetic shielding constants for BH, HF, CO, N2, N2O, and O3
J Gauss
JOURNAL OF CHEMICAL PHYSICS (2002)
Theoretical investigation of 19F NMR chemical shielding of alkaline-earth-metal and alkali-metal fluorides
SH Cai et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
19F NMR chemical shifts.: 1.: Aliphatic fluorides
KB Wiberg et al.
JOURNAL OF ORGANIC CHEMISTRY (2001)
Computing coupled-cluster wave functions with arbitrary excitations
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2000)