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The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2015, Volume 119, Issue 52, pp. 13107 - 13112
Simulating accurate infrared spectra is a longstanding problem in computational quantum chemistry. Linearly scaling harmonic frequencies to better match... 
CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | ZERO-POINT ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SCALE FACTORS | CHEMISTRY, PHYSICAL | RELATIVISTIC EFFECTIVE POTENTIALS | NONCOVALENT INTERACTIONS | DENSITY-FUNCTIONAL THEORY | SPIN-ORBIT OPERATORS | FORCE-FIELDS | GAUSSIAN-BASIS SETS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2018, Volume 122, Issue 28, pp. 5962 - 5969
The effectiveness of the optical rotation prediction (ORP) basis set for computing specific rotations at the coupled cluster (CC) level has been evaluated for... 
LINEAR-RESPONSE THEORY | WAVE-FUNCTIONS | LEVEL-CORRELATED CALCULATIONS | MOLECULAR ELECTRIC PROPERTIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | POINT VIBRATIONAL CORRECTIONS | DENSITY-FUNCTIONAL THEORY | POLARIZED BASIS-SETS | GAUSSIAN-BASIS SETS | AB-INITIO CALCULATION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2010, Volume 6, Issue 5, pp. 1580 - 1589
Convergence patterns and limiting values of isotropic nuclear magnetic shieldings were studied for several small molecules (N2, CO, CO2, NH3, CH4, C2H2, C2H4,... 
Spectroscopy and Excited States | WAVE-FUNCTIONS | DENSITY-FUNCTIONAL METHODS | CHEMICAL-SHIFTS | CONSISTENT BASIS-SETS | SPIN COUPLING-CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | POINT VIBRATIONAL CORRECTIONS | POLARIZATION-CONSISTENT | GAUSSIAN-BASIS SETS | CLUSTER CALCULATIONS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2018, Volume 122, Issue 43, pp. 8557 - 8564
The calculation of specific rotation of molecules in solution is probed at the coupled cluster (CC) level utilizing a continuum dielectric model based on a... 
ORGANIC-MOLECULES | WAVE-FUNCTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHIROPTICAL PROPERTIES | CHEMISTRY, PHYSICAL | POINT VIBRATIONAL CORRECTIONS | DENSITY-FUNCTIONAL THEORY | MOLECULAR-DYNAMICS SIMULATIONS | BASIS-SET | PROPYLENE-OXIDE | COUPLED-CLUSTER THEORY | AB-INITIO CALCULATION
Journal Article
MAGNETIC RESONANCE IN CHEMISTRY, ISSN 0749-1581, 05/2018, Volume 56, Issue 5, pp. 338 - 351
Self-consistent field Hartree-Fock (SCF-HF), density functional theory (B3LYP, KT1, KT2, and KT3), and coupled-cluster calculations of the nuclear magnetic... 
DENSE BASIS-SETS | AB-INITIO CALCULATIONS | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | KT3 | BH3 | FULL CONFIGURATION-INTERACTION | POLARIZATION-CONSISTENT | GIAO NMR | CHEMISTRY, MULTIDISCIPLINARY | COMPLETE BASIS-SET | SPECTROSCOPY | CBS | CONSISTENT BASIS-SETS | POINT VIBRATIONAL CORRECTIONS | GAUSSIAN-BASIS SETS | CLUSTER CALCULATIONS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2016, Volume 120, Issue 37, pp. 7351 - 7360
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2016, Volume 120, Issue 40, pp. 7973 - 7986
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2012, Volume 8, Issue 11, pp. 4425 - 4433
Even for pure substances, the deduction of the absolute configuration is not always straightforward since there is no direct link between the magnitude and... 
ORGANIC-MOLECULES | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ELECTRONIC CIRCULAR-DICHROISM | CHEMISTRY, PHYSICAL | POINT VIBRATIONAL CORRECTIONS | DENSITY-FUNCTIONAL THEORY | POLARIZATION-CONSISTENT | GAUSSIAN-BASIS SETS | AB-INITIO CALCULATION | COUPLED-CLUSTER THEORY | CHIRAL MOLECULES
Journal Article
ChemPhysChem, ISSN 1439-4235, 12/2011, Volume 12, Issue 17, pp. 3224 - 3235
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2009, Volume 5, Issue 4, pp. 1051 - 1060
Journal Article
Journal Article
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