Polynomial Elements in Canonical Basis B with Two-dimensional Support for Type A<sub>4</sub> (I).
- Published in:
- Algebra Colloquium, 2012, v. 19, n. 1, p. 117, doi. 10.1142/S1005386712000089
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- Publication type:
- Article
Works matching DE "BASIS sets (Quantum mechanics)"
Results: 346
1
2
Electronic Structure of Surfaces in GeSe Layered Semiconductor.
- Published in:
- Turkish Journal of Physics, 2007, v. 31, n. 2, p. 77
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- Article
3
Opto-electronic properties and molecular design of new materials based on pyrrole studied by DFT.
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- Research on Chemical Intermediates, 2012, v. 38, n. 7, p. 1375, doi. 10.1007/s11164-011-0469-6
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- Publication type:
- Article
4
Multireference explicitly correlated F12 theories.
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- Molecular Physics, 2013, v. 111, n. 5, p. 607, doi. 10.1080/00268976.2013.779393
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- Article
5
Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations.
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- Molecular Physics, 2013, v. 111, n. 2, p. 167, doi. 10.1080/00268976.2012.709282
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- Article
6
The search for a potentially new molecular species, SiAs: A theoretical contribution.
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- Molecular Physics, 2012, v. 110, n. 24, p. 3085, doi. 10.1080/00268976.2012.697585
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- Article
7
The NMR indirect nuclear spin–spin coupling constant of the HD molecule.
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- Molecular Physics, 2012, v. 110, n. 19/20, p. 2611, doi. 10.1080/00268976.2012.729097
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- Article
8
Accurate and efficient calculation of excited vibrational states from quartic potential energy surfaces.
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- Molecular Physics, 2012, v. 110, n. 19/20, p. 2587, doi. 10.1080/00268976.2012.724183
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- Article
9
On one-electron basis set extrapolation of atomic and molecular correlation energies.
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- Molecular Physics, 2012, v. 110, n. 19/20, p. 2557, doi. 10.1080/00268976.2012.712163
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- Article
10
The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: a benchmark study using a newly developed infrastructure for the processing of quantum chemical data.
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- Molecular Physics, 2012, v. 110, n. 19/20, p. 2523, doi. 10.1080/00268976.2012.708793
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- Article
11
Refined energetic ordering for sulphate–water ( n = 3–6) clusters using high-level electronic structure calculations.
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- Molecular Physics, 2012, v. 110, n. 19/20, p. 2513, doi. 10.1080/00268976.2012.708442
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- Article
12
New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces.
- Published in:
- Molecular Physics, 2012, v. 110, n. 19/20, p. 2503, doi. 10.1080/00268976.2012.702933
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- Publication type:
- Article
13
The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term.
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- Molecular Physics, 2012, v. 110, n. 19/20, p. 2413, doi. 10.1080/00268976.2012.687466
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- Publication type:
- Article
14
A high level computational study of the CH 4 /CF 4 dimer: how does it compare with the CH 4 /CH 4 and CF 4 /CF 4 dimers?
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- Molecular Physics, 2012, v. 110, n. 7, p. 377, doi. 10.1080/00268976.2011.648961
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- Publication type:
- Article
15
CASPT2 study on low-lying states of HBS and HSB cations.
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- Molecular Physics, 2011, v. 109, n. 22, p. 2671, doi. 10.1080/00268976.2011.631054
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- Publication type:
- Article
16
Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets.
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- Molecular Physics, 2011, v. 109, n. 19, p. 2317, doi. 10.1080/00268976.2011.579580
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- Article
17
Can isocyanogen azide exist?
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- Molecular Physics, 2011, v. 109, n. 4, p. 589, doi. 10.1080/00268976.2010.541888
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- Publication type:
- Article
18
Analytic gradients for the combined sr-DFT/lr-MP2 method: application to weakly bound systems.
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- Molecular Physics, 2010, v. 108, n. 24, p. 3373, doi. 10.1080/00268976.2010.510807
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- Article
19
A new paradigm for determining one electron basis sets: core-valence basis sets for C, N and O.
- Published in:
- Molecular Physics, 2010, v. 108, n. 19/20, p. 2751, doi. 10.1080/00268976.2010.523712
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- Publication type:
- Article
20
Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties.
- Published in:
- Molecular Physics, 2010, v. 108, n. 15, p. 1965, doi. 10.1080/00268976.2010.499377
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- Article
21
Theoretical investigation of ionized HSO and SOH.
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- Molecular Physics, 2010, v. 108, n. 13, p. 1739, doi. 10.1080/00268976.2010.489526
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- Publication type:
- Article
22
Analytical nuclear gradients of the explicitly correlated Møller-Plesset second-order energy.
- Published in:
- Molecular Physics, 2010, v. 108, n. 13, p. 1783, doi. 10.1080/00268976.2010.490795
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- Publication type:
- Article
23
H2NSi radical: structures, isomerization pathways and electronic states characterization.
- Published in:
- Molecular Physics, 2010, v. 108, n. 10, p. 1277, doi. 10.1080/00268971003660163
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- Publication type:
- Article
24
Theoretical characterisation of the SSO, cyclic SOS and SOS isomers.
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- Molecular Physics, 2010, v. 108, n. 2, p. 171, doi. 10.1080/00268970903580166
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- Publication type:
- Article
25
Experimental and ab initio computational studies on 4-(1H-benzo[d]imidazol-2-yl)-N,N-dimethylaniline.
- Published in:
- Molecular Physics, 2010, v. 108, n. 1, p. 13, doi. 10.1080/00268970903476688
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- Publication type:
- Article
26
The Coulson-Fischer wave function: parametrisation using distributed Gaussian basis sets.
- Published in:
- Molecular Physics, 2009, v. 107, n. 21, p. 2299, doi. 10.1080/00268970903279025
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- Publication type:
- Article
27
Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods.
- Published in:
- Molecular Physics, 2009, v. 107, n. 8-12, p. 963, doi. 10.1080/00268970802708942
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- Article
28
Structures and energies of low-lying doublet excited states of N3 from accurate configuration interaction calculations.
- Published in:
- Molecular Physics, 2009, v. 107, n. 8-12, p. 1017, doi. 10.1080/00268970802712530
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- Publication type:
- Article
29
Structures and stabilities of P5Mg n P5 (n = 1-3) compounds containing P5 ligands. Theoretical investigation.
- Published in:
- Molecular Physics, 2009, v. 107, n. 3, p. 197, doi. 10.1080/00268970902744367
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- Article
30
Spin-rotation and nuclear shielding constants of sulfur hexafluoride.
- Published in:
- Molecular Physics, 2008, v. 106, n. 9/10, p. 1241, doi. 10.1080/00268970802112145
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- Article
31
Equilibrium structure of the hydrogen bonded dimer H2O ··· HF.
- Published in:
- Molecular Physics, 2008, v. 106, n. 9/10, p. 1249, doi. 10.1080/00268970802139908
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- Article
32
Molecular properties with dual basis set methods.
- Published in:
- Molecular Physics, 2008, v. 106, n. 6, p. 769, doi. 10.1080/00268970801961013
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- Article
33
W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of the phosphorus atom correct?
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2499, doi. 10.1080/00268970701543572
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- Publication type:
- Article
34
Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2507, doi. 10.1080/00268970701549389
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- Publication type:
- Article
35
Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2515, doi. 10.1080/00268970701549397
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- Publication type:
- Article
36
Ab initio rovibrational spectra of [image omitted], BeHD2+ and [image omitted].
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2527, doi. 10.1080/00268970701551872
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- Publication type:
- Article
37
Ab initio quantum mechanical investigation of the reaction mechanisms for the formation of [image omitted] from o-, m-, and p-chlorotoluene radical cations.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2541, doi. 10.1080/00268970701556749
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- Article
38
The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2583, doi. 10.1080/00268970701598063
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- Publication type:
- Article
39
Calculated stretching overtone levels and Darling-Dennison resonances in water: a triumph of simple theoretical approaches.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2659, doi. 10.1080/00268970701618424
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- Publication type:
- Article
40
Comparison of models with distributed polarizable sites for describing water clusters.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2681, doi. 10.1080/00268970701620669
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- Publication type:
- Article
41
The mechanism of a barrierless reaction: hidden transition state and hidden intermediates in the reaction of methylene with ethene.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2697, doi. 10.1080/00268970701620677
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- Publication type:
- Article
42
Empirical valence bond models for reactive potential energy surfaces. II. Intramolecular proton transfer in pyridone and the Claisen reaction of allyl vinyl ether.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2719, doi. 10.1080/00268970701622277
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- Publication type:
- Article
43
The analytical gradient of dual-basis resolution-of-the-identity second-order Møller-Plesset perturbation theory.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2731, doi. 10.1080/00268970701624687
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- Publication type:
- Article
44
Local correlation methods with a natural localized molecular orbital basis.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2753, doi. 10.1080/00268970701628209
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- Publication type:
- Article
45
Anharmonic force fields of bromofluoromethane.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2829, doi. 10.1080/00268970701684590
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- Publication type:
- Article
46
The behaviour of density functionals with respect to basis set. V. Recontraction of correlation consistent basis sets.
- Published in:
- Molecular Physics, 2007, v. 105, n. 19-22, p. 2899, doi. 10.1080/00268970701749278
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- Publication type:
- Article
47
Computational study of adsorption and the vibrational properties of water on the Cu(110) surface.
- Published in:
- Molecular Physics, 2007, v. 105, n. 9, p. 1271, doi. 10.1080/00268970701420516
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- Publication type:
- Article
48
The group 12 metal chalcogenides: an accurate multireference configuration interaction and coupled cluster study.
- Published in:
- Molecular Physics, 2007, v. 105, n. 9, p. 1139, doi. 10.1080/00268970701241664
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- Publication type:
- Article
49
Treatment of Fermi resonance effects on transition moments in vibrational perturbation theory.
- Published in:
- Molecular Physics, 2007, v. 105, n. 1, p. 101, doi. 10.1080/00268970601135784
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- Publication type:
- Article
50
Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions.
- Published in:
- Molecular Physics, 2006, v. 104, n. 18, p. 2945, doi. 10.1080/00268970600899018
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- Publication type:
- Article