title: Ð Ð°Ð·ÑÐ°Ð±Ð¾ÑÐºÐ° Ð¸ Ð¿ÑÐ¾Ð³ÑÐ°Ð¼Ð¼Ð½Ð°Ñ ÑÐµÐ°Ð»Ð¸Ð·Ð°ÑÐ¸Ñ Ð½Ð¾Ð²Ð¾Ð³Ð¾ Ð¼ÐµÑÐ¾Ð´Ð° Ð¾Ð±Ð½Ð¾Ð²Ð»ÐµÐ½Ð¸Ñ Ð³ÐµÑÑÐ¸Ð°Ð½Ð° Ð½Ð° ÑÑÐµÑÐ°Ñ Ð´Ð»Ñ Ð°Ð²ÑÐ¾Ð¼Ð°ÑÐ¸ÑÐµÑÐºÐ¾Ð³Ð¾ Ð¿Ð¾Ð¸ÑÐºÐ° Ð¿ÑÑÐµÐ¹ Ñ Ð¸Ð¼Ð¸ÑÐµÑÐºÐ¸Ñ ÑÐµÐ°ÐºÑÐ¸Ð¹
title: Ð²ÑÐ¿ÑÑÐºÐ½Ð°Ñ ÐºÐ²Ð°Ð»Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¾Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð±Ð°ÐºÐ°Ð»Ð°Ð²ÑÐ°
titleType: Subtitle
title: Development and software implementation of a new method for updating the Hessian on the spheres for the automatic search for chemical reaction paths
Creators: name: Ð¡Ð°Ð»Ð¼Ð°Ð½Ð¾Ð², ÐÑÑÐ°Ð»
Publisher: name: Ð¡Ð°Ð½ÐºÑ-ÐÐµÑÐµÑÐ±ÑÑÐ³ÑÐºÐ¸Ð¹ Ð¿Ð¾Ð»Ð¸ÑÐµÑÐ½Ð¸ÑÐµÑÐºÐ¸Ð¹ ÑÐ½Ð¸Ð²ÐµÑÑÐ¸ÑÐµÑ ÐÐµÑÑÐ° ÐÐµÐ»Ð¸ÐºÐ¾Ð³Ð¾
Year: 2020
Subjects: ÐºÐ²Ð°Ð½ÑÐ¾Ð²Ð°Ñ Ñ Ð¸Ð¼Ð¸Ñ
Ð¿Ð¾Ð²ÐµÑÑ Ð½Ð¾ÑÑÑ Ð¿Ð¾ÑÐµÐ½ÑÐ¸Ð°Ð»ÑÐ½Ð¾Ð¹ ÑÐ½ÐµÑÐ³Ð¸Ð¸
ADDF
Ð¼ÐµÑÐ¾Ð´Ñ Ð¾Ð¿ÑÐ¸Ð¼Ð¸Ð·Ð°ÑÐ¸Ð¸
Ð¾Ð¿ÑÐ¸Ð¼Ð¸Ð·Ð°ÑÐ¸Ñ Ñ Ð¾Ð³ÑÐ°Ð½Ð¸ÑÐµÐ½Ð¸ÑÐ¼Ð¸
Ð³ÐµÑÑÐ¸Ð°Ð½
ÐºÐ¾Ð¾ÑÐ´Ð¸Ð½Ð°ÑÐ° ÑÐµÐ°ÐºÑÐ¸Ð¸
quantum chemistry
potential energy surface
optimization methods
constrained optimization
hessian
reaction coordinate

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description: The aim of this project is to develop improved methods for the automatic calculation of chemical reaction based on the method of anharmonic downward distortion following on the surface of potential energy. In this project the following tasks were solved: 1) Hessian update scheme was created and implemented in the transition between local hyperspherical coordinate system; 2) the possibility of optimization on the surface of the potential energy of the molecule system in internal coordinates with geometrical constraints was developed and implemented which allowed to search for reactions only in the reaction center of the molecule. The methods were verified on a number of test molecular systems.