A new efficient approach to the direct restricted active space self-consistent field method

An implicitly parallel method for integral-block driven restricted active space self-consistent field (RASSCF) algorithms is presented. The approach is based on a model space representation of the RAS active orbitals with an efficient expansion of the model subspaces. The applicability of the method is demonstrated with a RASSCF investigation of the first two excited states of indole

La incidencia de la toma de apuntes sobre el aprendizaje significativo. Un estudio de enseñanza superior.= The incidence of notetaking on meaningful learning. A study of higher education.

En este estudio presentamos una experiencia llevada a cabo con estudiantes de la asignatura “Psicología de la Educación” de diferentes centros universitarios. Tomando como marco de referencia las teorías constructivistas del aprendizaje, el objetivo de nuestro trabajo se centra en comprobar la incidencia de la utilización de diferentes estrategias de enseñanza por parte del profesor y de determinadas estrategias de aprendizaje en el proceso de registrar la información por parte de los estudiantes, en la significatividad del aprendizaje. Los resultados obtenidos muestran que en los grupos donde los profesores han utilizado estrategias de enseñanza diferentes a la clase magistral, se ha producido un cambio positivo en las respuestas de los estudiantes o se ha mantenido el mismo nivel, mientras que el grupo donde se ha utilizado una metodología magistral, el nivel de respuesta es inferior. Así mismo, hemos podido observar como los grupos de estudiantes que utilizan las estrategias de aprendizaje seleccionadas para tomar apuntes mejoran su nivel de respuestas, lo cual no se produce en el grupo control

Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

An analytical set of field-induced coordinates is defined and is used to show that the vibrational degrees of freedom required to completely describe nuclear relaxation polarizabilities and hyperpolarizabilities is reduced from 3N-6 to a relatively small number. As this number does not depend upon the size of the molecule, the process provides computational advantages. A method is provided to separate anharmonic contributions from harmonic contributions as well as effective mechanical from electrical anharmonicity. The procedures are illustrated by Hartree-Fock calculations, indicating that anharmonicity can be very important

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed