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We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimization methods and highly effective at overcoming difficulties due to root flipping and near- degeneracies. Inspired by both the maximum overlap method and recent progress in excited state variational principles, our approach combines these ideas in order to track individual excited states throughout the orbital optimization process. In a series of tests involving root flipping, near-degeneracies, charge transfers, and double excitations, we show that this approach is more effective for state-specific optimization than either the naive selection of roots based on energy ordering or a more direct generalization of the maximum overlap method. We provide evidence that this state-specific approach improves the performance of complete active space perturbation theory for vertical excitation energies. Furthermore, we find that the state-specific optimization can help avoid state-averaging-induced discontinuities on potential energy surfaces. With a simple implementation, a low cost, and compatibility with large active space methods, the approach is designed to be useful in a wide range of excited state investigations.
This article was published in the following journal.
Name: Journal of chemical theory and computation
We report quantum chemical calculations using multireference perturbation theory (MRPT) with the density matrix renormalization group (DMRG) plus photothermal deflection spectroscopy measurements to i...
We present a quantum embedding method that allows for the calculation of local excited states embedded in a Kohn-Sham density functional theory (DFT) environment. Projection-based quantum embedding me...
Relativistic multireference ab initio wave function calculations with the restricted active space second-order perturbation theory (RASPT2) were performed on thorocene and uranocene to determine the a...
We present the use of the recently developed Square Gradient Minimization (SGM) algorithm for excited state orbital optimization, to obtain spin-pure Restricted Open-Shell Kohn-Sham (ROKS) energies fo...
Characterizing low-populated and short-lived excited conformational states has become increasingly important for understanding mechanisms of RNA function. Interconversion between RNA ground and excite...
This is an observational study to determine if the presentation of sensory stimulation during sleep can increase slow-wave activity during non-rapid eye movement sleep
Multiple sclerosis (MS), debilitating disease involving primarily the central nervous system, may cause cardiovascular dysfunction, due to autonomous nervous system dysfunction, physical i...
This pilot study examines concurrent and predictive relationships between eye tracking and clinical outcomes during a 16-week behavioral intervention (PRT) for children with ASD. Eye track...
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This research aims to allow deployment & optimization of SAMPL plain wave algorithm so as to make required advancement towards a light-weight portable US platform or wireless probe - thus ...
Tunable liquid lasers with organic compounds (i.e., dye) which have a strong absorption band, used as the active medium. During emission, the dye has to be optically excited by another light source (e.g., another laser or flash lamp). The range of the emission wavelength may be anywhere from the ultraviolet to the near infrared (i.e., from 180 to 1100nm). These lasers are operated in continuous wave and pulsed modes. (UMDNS, 2005)
An involuntary movement or exercise of function in a part, excited in response to a stimulus applied to the periphery and transmitted to the brain or spinal cord.
Separation of particles according to density by employing a gradient of varying densities. At equilibrium each particle settles in the gradient at a point equal to its density. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
A 9-kDa protein component of VERY-LOW-DENSITY LIPOPROTEINS. It contains a cofactor for LIPOPROTEIN LIPASE and activates several triacylglycerol lipases. The association of Apo C-II with plasma CHYLOMICRONS; VLDL, and HIGH-DENSITY LIPOPROTEINS is reversible and changes rapidly as a function of triglyceride metabolism. Clinically, Apo C-II deficiency is similar to lipoprotein lipase deficiency (HYPERLIPOPROTEINEMIA TYPE I) and is therefore called hyperlipoproteinemia type IB.
The amount of mineral per square centimeter of BONE. This is the definition used in clinical practice. Actual bone density would be expressed in grams per milliliter. It is most frequently measured by X-RAY ABSORPTIOMETRY or TOMOGRAPHY, X RAY COMPUTED. Bone density is an important predictor for OSTEOPOROSIS.