Data extraction and processing method based on Gaussian program output file

A technology of data extraction and processing methods, applied in the field of data processing, can solve problems such as difficult to read, lack of extraction and display means for original data, and inability to display intuitively, and achieve the effect of strong visual intuition

Active Publication Date: 2020-05-22
SHANDONG UNIV
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0003] The technical problem that the present invention solves is to provide a kind of data extraction and processing method based on the Gaussian program output file, solve the original in the chemical calculation output file in the prior art The data lacks effective means of extraction and display, and it is difficult to read, convert, and display visually

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  • Data extraction and processing method based on Gaussian program output file
  • Data extraction and processing method based on Gaussian program output file
  • Data extraction and processing method based on Gaussian program output file

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Embodiment Construction

[0026] In order to facilitate the understanding of the present invention, the present invention will be described in more detail below in conjunction with the accompanying drawings and specific embodiments. Preferred embodiments of the invention are shown in the accompanying drawings. However, the present invention can be implemented in many different forms and is not limited to the embodiments described in this specification. On the contrary, these embodiments are provided to make the understanding of the disclosure of the present invention more thorough and comprehensive.

[0027] It should be noted that, unless otherwise defined, all technical and scientific terms used in this specification have the same meaning as commonly understood by those skilled in the technical field of the present invention. Terms used in the description of the present invention are only for the purpose of describing specific embodiments, and are not used to limit the present invention. The term "...

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Abstract

The invention relates to a data extraction and processing method based on a Gaussian program output file, comprising the following steps: extracting molecular formula information, molecular ground state energy information, molecular excited state energy information and/or molecular redundant internal coordinate information from the output file, and displaying the information through a display screen; extracting Hessian matrix data from the output file, carrying out format processing on the Hessian matrix data, and outputting and displaying a corresponding Hessian matrix; and performing coordinate transformation on the atomic data in the output file. By means of the extraction method, classified extraction and coordinate processing conversion can be conducted on the data of the output file,interaction and display are conducted through a user graphical interface, the visual intuition is high, and subsequent calculation and use of the chemical formula and data calling are facilitated.

Description

technical field [0001] The invention belongs to the technical field of data processing, and in particular relates to a data extraction and processing method based on Gaussian program output files. Background technique [0002] At present, theoretical chemical calculations have become a powerful tool for human beings to explore the microscopic world, enabling people to complete a series of calculations for molecules, such as: structure optimization calculations, energy calculations, frequency calculations, transition state searches, etc. Gaussian is a software specialized in chemical calculations, and the calculation results are usually saved in the output file in the form of text. However, the various data contained in this output file lack technical means to extract and display, and the corresponding data cannot be extracted and displayed as needed. The visibility and operability of the data are not strong, and it is difficult to directly apply to subsequent Data analysis,...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F40/166G06F40/111G06F40/151G06F17/16
CPCG06F17/16
Inventor 房常峰丁永健吕杰钊王丽丽李志强赵显
Owner SHANDONG UNIV
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