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Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2018, Volume 14, Issue 10, pp. 5180 - 5191
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2002, Volume 116, Issue 12, pp. 4773 - 4776
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2015, Volume 142, Issue 1, p. 014102
Recently, we proposed a novel Lagrangian-based perturbation series-the CCSD(T-n) series-which systematically corrects the coupled cluster singles and doubles... 
HYDROGEN | 5TH-ORDER | BORON | DOUBLES METHOD | CORRELATED MOLECULAR CALCULATIONS | SINGLE-REFERENCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGY CORRECTIONS | FULL CONFIGURATION-INTERACTION | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE | Perturbation theory | Clusters | Variations | Mathematical models | Amplitudes | Convergence
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 09/2019, Volume 15, Issue 9, pp. 4873 - 4884
In this second part of our series on the recently proposed manybody expanded full configuration interaction (MBE-FCI) method, we introduce the concept of... 
ENERGY SURFACES | STATES | X-1-SIGMA(+)(G) | 3 VIEWS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | 2 ATOMS | C-2 | BASIS-SET | COUPLED-CLUSTER | ONE MOLECULE | Organic chemistry | Mathematical analysis | Configuration interaction | Physics - Chemical Physics
Journal Article
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2014, Volume 141, Issue 16
This work deals with the perturbative treatment of spin-orbit-coupling (SOC) effects within the spin-free exact two-component theory in its one-electron... 
HARTREE-FOCK METHOD | MERCURY 201 | SPIN | ELECTRONS | ATOMIC AND MOLECULAR PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | MATRIX ELEMENTS | ELECTRICAL PROPERTIES | HAMILTONIANS | L-S COUPLING | ACCURACY | MOLECULES
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 09/2017, Volume 8, Issue 18, pp. 4633 - 4639
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 03/2019, Volume 15, Issue 3, pp. 1572 - 1592
Journal Article
Physical Review A, ISSN 1050-2947, 08/2014, Volume 90, Issue 2
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2015, Volume 142, Issue 9, p. 091102
Journal Article
Molecular Physics, ISSN 0026-8976, 06/2019, Volume 117, Issue 9-12, pp. 1242 - 1251
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2019, Volume 150, Issue 20, p. 204115
We present a scheme for the calculation of energies and analytic energy gradients within spin-free exact two-component (SFX2C) theory in its mean-field... 
TRANSFORMATION | PERTURBATION-THEORY | NONRELATIVISTIC METHODS | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | BASIS-SETS | HAMILTONIANS | ONE-ELECTRON | DERIVATIVES | DIRAC | Dipole moments | Energy gradient | Mathematical analysis | Halides | Electric fields
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 05/2016, Volume 7, Issue 10, pp. 1895 - 1900
Replacing carbon with silicon can result in dramatic and unanticipated changes in isomeric stability, as the well-studied CO2H2 and the essentially unknown... 
MOLECULAR-ORBITAL METHODS | SILICIC-ACID MOLECULES | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ROTATIONAL SPECTROSCOPY | OXYGEN | VIBRATIONAL FREQUENCIES | INFRARED SPECTROSCOPIC EVIDENCE | SILANOIC ACID | GAS-PHASE | BASIS-SETS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2014, Volume 141, Issue 16, p. 164107
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2012, Volume 137, Issue 15
Journal Article
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