Search results for "Correlation method"
showing 10 items of 10 documents
Size-consistent ab initio calculation of the electric quadrupole moment of Cl2
2003
Abstract The molecular electric quadrupole moment ( Θ ) of Cl 2 has been calculated using SDCI, and (SC) 2 -SDCI wave functions as well as CCSD, CCSD(T), and CC3 methods. All these correlation methods are single reference. All of them, but SDCI, are free of the size-extensivity error. The variation of Θ from the separated atoms to the equilibrium region is reported. The present results leads to an estimated value of 2.3520 a.u. (10.55 × 10 −40 Cm 2 ) corresponding to a CC(3) calculation at the CBS approach and including the ro-vibrational and thermal averaging corrections. This value is compatible with two experimental values and points to one of them as slightly more reliable.
Vertical spectrum of ethene: uncontracted versus contracted correlation methods and the role of the adapted molecular orbitals
1998
Abstract Ethylene vertical excitation energies (VEE) below 9.5 eV have been calculated with the complete active-space singles and doubles configuration interaction self-consistent size-consistent dressing (SC) 2 CAS–SDCI. The mean of the absolute deviation from experiment for the calculated VEE are 0.14, 0.05 and 0.03 eV for three different molecular orbital (MO) sets tried. The results show that an uncontracted method and a realistic MO set avoid the difficulties present in the calculation of the strongly mixed Rydberg-valence 1B 1u states.
Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two M+2 to give M2+4 (M = S, Se)
2000
The dimerization energies of two M2+ to give M42+ (M = S, Se) were calcd. They depend strongly on the size of the basis set and the correlation method used (ranging from 217 to 522 kJ/mol, M = S) and, therefore, a systematic study of basis set and correlation effects was performed [MP2, MP3, MP4(SDQ), CCSD, CCSD(T)]. The introduction of a second set of polarizing d-functions caused a significant redn. of the dimerization energies, but neither of the above limits is reached by the MPn (n = 2, 3, 4) theory, even with the largest basis sets [cc-pVQZ]. However, convergence was achieved by CCSD(T), compd. methods or hybrid HF/DFT calcns. employing flexible basis sets [e.g., CCSD(T)/cc-pV5Z, CBS-…
NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach
2000
A scheme for the calculation of NMR chemical shifts using local second-order Moller–Plesset (LMP2) perturbation theory together with gauge-including atomic orbitals (GIAOs) is presented. Test calculations on the basis of a preliminary implementation within a conventional GIAO-MP2 code show that the deviations between GIAO-LMP2 and GIAO-MP2 are small, e.g., for 13C typically less than 1 ppm, and that the GIAO-LMP2 approach holds great promise for application to larger molecules.
2D Isochronal Correlation Method to Detect Pacing Capture during Ventricular Fibrillation
2009
During ventricular fibrillation (VF), a portion of myocardial tissue can be captured by pacing at a rate near the fibrillation rate. Interruption of ventricular fibrillation can be favored by achieving stable myocardial capture, lowering the energy required for electrical cardioversion. Existence of myocardial capture during electrical stimulation is determined by visual inspection of electrograms (EGM) by an experienced observer. The objective of this work is the development of a semi-automatic method for the detection of myocardial capture based on the 2D correlation of isochronal maps. In 4 isolated rabbit hearts VF was induced by ventricular pacing with an increasing rate. An array of 1…
The resemblance of an autocorrelation function to a power spectrum density for a spike train of an auditory model
2013
In this work we develop an analytical approach for calculation of the all-order interspike interval density (AOISID), show its connection with the autocorrelation function, and try to explain the discovered resemblance of AOISID to the power spectrum of the same spike train.
The decision process in forward-masked intensity discrimination: evidence from molecular analyses.
2009
In a two-interval forced-choice intensity discrimination task presenting a fixed increment, the level of the forward masker in interval 1 and interval 2 was sampled independently from the same normal distribution on each trial. Mean and standard deviation of the distribution were varied. Correlational analyses of the trial-by-trial data revealed different decision strategies depending on the relation between mean masker level and standard level. If the two levels were identical, listeners tended to select the interval containing the higher-level masker, behaving like an energy detector at the output of a temporal window of integration. For mean masker level higher than the standard level, m…
The EM imaging reconstruction method in γ-ray astronomy
1998
Abstract The simpler imaging reconstruction methods used for γ-ray coded mask telescopes are based on correlation methods, very fast and simple-to-use but with limitations in the reconstructed image. To improve these results, other reconstruction methods have been developed, such as the maximum entropy methods or the Iterative Removal Of Sources (IROS). However, such kind of methods are slower and can be impracticable for very complex telescopes. In this paper we present an alternative image reconstruction method, based on an iterative maximum likelihood algorithm called the EM algorithm, easy to implement and that can be successfully used for not very complex coded mask systems, as is the …
Detection of events by means of plane wave decomposition analysis and cross-correlation technniques using a circular array of microphones
2013
[EN] This article deals with the study and analysis of room acoustics through a process of sound field decomposition sampled with microphones circular arrays. The spatial characteristics of the sound field inside a room can be meaningfully described by means of microphone array processing techniques. In this context, the set of impulse responses sampled by a microphone array can be seen as an image made of acoustic planewave footprints. Due to the circular geometry of the microphone array, these footprints have a cosine-like shape that can be fully described as a function of the direction of arrival (DOA) of the impinging plane wave.Plane-wave decomposition (PWD) technique using microphone …
Modeling long-range memory with stationary Markovian processes
2009
In this paper we give explicit examples of power-law correlated stationary Markovian processes y(t) where the stationary pdf shows tails which are gaussian or exponential. These processes are obtained by simply performing a coordinate transformation of a specific power-law correlated additive process x(t), already known in the literature, whose pdf shows power-law tails 1/x^a. We give analytical and numerical evidence that although the new processes (i) are Markovian and (ii) have gaussian or exponential tails their autocorrelation function still shows a power-law decay =1/T^b where b grows with a with a law which is compatible with b=a/2-c, where c is a numerical constant. When a<2(1+c) th…