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The Journal of Chemical Physics, ISSN 0021-9606, 12/2017, Volume 147, Issue 23, p. 234109
Complete Active Space SCF (CASSCF) theory may provide poor 0th order descriptions due to the lack of dynamic correlation. The most popular post-CASSCF... 
Subspaces | Correlation | Configuration interaction
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2013, Volume 139, Issue 4
The potential energy curves (PECs) of 50 Omega states generated from the 18 Lambda -S states are studied for the first time using the complete active space... 
Configuration interaction
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2016, Volume 144, Issue 23, p. 234315
In agreement with our previous work [A. Kalemos, J. Chem. Phys. 138, 224302 (2013)], we established the centrosymmetric nature of the ground BNB state by means... 
Computation | Broken symmetry | Configuration interaction
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 07/2016, Volume 145, Issue 4, p. 044306
A photoexcited molecule undergoes multiple deactivation and reaction processes simultaneously or sequentially, which have been observed by combinations of... 
Deactivation | Internal conversion | Configuration interaction
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2018, Volume 149, Issue 15, p. 154108
An efficient, easily implemented method for locating singularities attributable to the failure of the defining equations in a molecular property based... 
Coupling (molecular) | Algorithms | Configuration interaction | Singularities
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 26, pp. 14429 - 14439
In a seminal work the photodissociation of IBr has been controlled using a strong non-resonant IR pulse [Sussman et al., Science, 2006, 314, 274], changing the... 
Field strength | Computer simulation | Photodissociation | Configuration interaction
Journal Article
Computer Physics Communications, ISSN 0010-4655, 11/2018, Volume 232, pp. 266 - 267
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2013, Volume 139, Issue 13, p. 134101
In this work, the extension of the previously developed domain based local pair-natural orbital (DLPNO) based singles-and doubles coupled cluster (DLPNO-CCSD)... 
PERTURBATION-THEORY | PNO-CI | CONFIGURATION-INTERACTION | CORRECTION T | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | VIRTUAL ORBITALS | BASIS-SETS | CCSD(T) | CORRELATION ENERGIES | ELECTRON CORRELATION METHODS
Journal Article
Computer Physics Communications, ISSN 0010-4655, 2018
The article in CPC 215 (2017) 47 suggested a wrong solution for the treatment of error in calculation of configuration interactions in Rydberg series. This... 
Cowan code | Atomic spectra | Configuration interaction
Journal Article
Optics Express, ISSN 1094-4087, 10/2016, Volume 24, Issue 20, pp. 22334 - 22344
It is shown theoretically and numerically that a simple gratings-based plasmonic structure can support a nearly-degenerate double Fano resonance which can lead... 
METAMATERIAL | SHIFTS | INDUCED TRANSPARENCY | OPTICS | CONFIGURATION-INTERACTION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2014, Volume 141, Issue 17, p. 174309
For the interaction of OH(X(2)Π) with H2, under the assumption of fixed OH and H2 bond distances, we have determined two new sets of four-dimensional ab initio... 
Potential energy | Set theory | Configuration interaction | Computation
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2019, Volume 151, Issue 17, p. 174103
We present an approach to combining selected configuration interaction (SCI) and initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In... 
Configuration interaction | Fermions | Mathematical analysis | Initiators
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2019, Volume 151, Issue 14, p. 144118
By combining extrapolated selected configuration interaction (sCI) energies obtained with the Configuration Interaction using a Perturbative Selection made... 
Organic chemistry | Ammonia | Dimers | Algorithms | Excitation | Configuration interaction
Journal Article
Computer Physics Communications, ISSN 0010-4655, 06/2017, Volume 215, pp. 47 - 48
For about 35 years since its creation, the suite of atomic structure codes created by R.D. Cowan remains the working horse of atomic spectroscopists and is... 
Atomic spectra | Cowan code | Configuration interaction
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2017, Volume 13, Issue 6, p. 2612
The implementation of a local correlation (LC) treatment of multireference (MR) configuration interaction approaches within the COLUMBUS program system is... 
Mathematical analysis | Density functional theory | Configuration interaction
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2015, Volume 142, Issue 24, p. 244304
We have studied 175 molecular states of the Fe2 diatomic by constructing full potential energy curves dissociating to the ground Fe((5)D) + Fe((5)D) and first... 
Potential energy | Microprocessors | Configuration interaction
Journal Article
Chemical Reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, pp. 108 - 181
A study investigated the multiconfiguration self-consistent field and multireference configuration interaction methods and applications to the field of... 
Electron states | Configuration interaction
Journal Article
Physical Review Letters, ISSN 0031-9007, 11/2018, Volume 121, Issue 21, p. 213001
The isotope Th229 is unique in that it possesses an isomeric state of only a few electron volts above the ground state, suitable for nuclear laser excitation.... 
Hyperfine structure | Nuclear properties | Configuration interaction | Mossbauer spectroscopy
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 30, pp. 16497 - 16504
We present a detailed theoretical study of valence-shell photoionization of the oxygen molecule by using the recently proposed XCHEM method. This method makes... 
Coupling (molecular) | Photoionization | Autoionization | Configuration interaction | Cross sections
Journal Article
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