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GaussSum 2.2.6.1 Crack PC\/Windows [Latest] 2022<\/h2>\n
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GaussSum is a software application specialized in parsing the output files of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS calculations in order to extract useful data.
\nThe advantages of being portable
\nThis is a portable program that can be run on your computer without having to go through installation steps. Plus, it doesn’t leave any entries in the Windows registry.
\nYou may copy it on any USB flash drive or other devices and take it with you whenever you need to analyze the output of ADF and GAMESS files.
\nUser interface
\nGaussSum adopts a clean and intuitive layout that allows you to tweak the dedicated parameters with minimal effort.
\nFiles can be imported in the working environment using the built-in browse button, so you cannot rely on the drag-and-drop support. You are allowed to import data from OUT, LOG or ADFOUT file format, and the tool can also handle compressed log files, such as ZIP, GZ and BZ2.
\nPlotting and extracting data options
\nGaussSum is able to reveal all lines including a certain phrase, monitor the progress of SCF convergence and geometry optimization, display molecular orbital information (contributions of groups of atoms to the molecular orbits), as well as extract data about IR and Raman vibrations.
\nWhen it comes to plotting options, you are allowed to plot the density of state spectrum (as well as partial density of states when dealing with groups of atoms), crystal orbital overlap population (COOP) spectrum (in order to view data about the bonding\/anti-bonding nature of an overlap between atoms\/groups), UV-Vis spectrum and the circular dichroism spectrum, as well as IR and Raman spectra (you can make use of general and individual scaling parameters).
\nLast but not least, you can view error messages and configure several settings related to search terms, frequencies, orbitals as well as electronic transitions.
\nBottom line
\nAll in all, GaussSum comes with the right tools for helping you analyze, extract and monitor the progress of SCF cycles, geometry optimization, UV-Vis\/IR\/Raman spectra, MO levels, and MO contributions.
\nGaussSum Download:
\nYou can download the latest version of GaussSum from the following link:<\/p>\n
Gauss<\/p>\n
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GaussSum 2.2.6.1 Download For Windows<\/h2>\n
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Based on the input file format, this software application can be used to analyze Gaussian, Gaussian-UK, Jaguar, PC GAMESS, ADF and GAMESS output files.
\nYou can export the calculated data to any file format supported by your operating system.
\nSupported output formats are listed in detail in the Help file.
\nYou may open the output files and run the batch mode or the interactive mode.
\nThe latter option allows you to modify parameters and run the calculation again.
\nThe program also allows you to monitor the progress of SCF cycles and geometry optimization.
\nIt is capable of plotting your data.
\nIt supports individual and generalized scaling, IR and Raman spectra, as well as the UV-Vis and circular dichroism spectra.
\nYou may plot the molecular density of state and partial density of state from your result in a form of file.
\nThe program allows you to plot the component of a particular atom\/group contribution to molecular orbitals.
\nYou can also extract data about IR and Raman spectra.
\nAdditional features and options
\nThe program provides an immediate preview of your data using a clear and intuitive user interface.
\nYou can import the data from OUT, LOG or ADFOUT files and search for lines or phrases in the data.
\nYou can also plot the density of state and COOP of the MOs (components of MOs originating from a particular atom).
\nYou can print any line of your data and apply adjustments, which may improve readability.
\nYou can use the Scroll Down Arrow button to the right of the Output and Python Output tabs to scroll through the results.
\nYou can customize the view of the Python Output tab by dragging the tabs to left and right.
\nYou can use the menu button in order to change the working environment settings.
\nYou may use the Search\u2026 button to edit the current command line or search for a specific search term or file.
\nYou may change the frequency tolerance and the fragment approximation factor in case of harmonic vibrational calculations.
\nYou may modify the calculation settings and run the calculations again.
\nYou may export the result to any file format, supported by your operating system.
\nYou may open the result files and analyze them with included data extraction.
\nIf the command line is too long, you may drag it to the bottom.
\nYou may save the result to the file and upload it to your work environment.
\nThere is no time limit to run this program.
\nYou may use the technical support available
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GaussSum 2.2.6.1<\/h2>\n
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GaussSum Description:<\/p>\n
GaussSum is a software application specialized in parsing the output files of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS calculations in order to extract useful data.
\nThe advantages of being portable
\nThis is a portable program that can be run on your computer without having to go through installation steps. Plus, it doesn\u2019t leave any entries in the Windows registry.
\nYou may copy it on any USB flash drive or other devices and take it with you whenever you need to analyze the output of ADF and GAMESS files.
\nUser interface
\nGaussSum adopts a clean and intuitive layout that allows you to tweak the dedicated parameters with minimal effort.
\nFiles can be imported in the working environment using the built-in browse button, so you cannot rely on the drag-and-drop support. You are allowed to import data from OUT, LOG or ADFOUT file format, and the tool can also handle compressed log files, such as ZIP, GZ and BZ2.
\nPlotting and extracting data options
\nGaussSum is able to reveal all lines including a certain phrase, monitor the progress of SCF convergence and geometry optimization, display molecular orbital information (contributions of groups of atoms to the molecular orbits), as well as extract data about IR and Raman vibrations.
\nWhen it comes to plotting options, you are allowed to plot the density of state spectrum (as well as partial density of states when dealing with groups of atoms), crystal orbital overlap population (COOP) spectrum (in order to view data about the bonding\/anti-bonding nature of an overlap between atoms\/groups), UV-Vis spectrum and the circular dichroism spectrum, as well as IR and Raman spectra (you can make use of general and individual scaling parameters).
\nLast but not least, you can view error messages and configure several settings related to search terms, frequencies, orbitals as well as electronic transitions.
\nBottom line
\nAll in all, GaussSum comes with the right tools for helping you analyze, extract and monitor the progress of SCF cycles, geometry optimization, UV-Vis\/IR\/Raman spectra, MO levels, and MO contributions.<\/p>\n
GaussSum Description:<\/p>\n
GaussSum is a software application specialized in parsing the output files of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS calculations in order to extract useful data.
\nThe<\/p>\n
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What’s New in the GaussSum?<\/h2>\n
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* Extract chemical and IR\/Raman vibrational features from SCF output files (ADF, GAMESS, Jaguar, PC GAMESS and Gaussian output files, including ADFOUT, LOG and X1 files)
\n* View SCF output plots
\n* Extract parameter values from SCF output files
\n* Specify the range of coordinates for extraction
\n* Plot data
\n* Toggle between orthogonal and non-orthogonal SCF basis set
\n* Plot convergence
\n* Display information about SCF convergence, geometry optimization, and limit state
\n* Export raw data, DOS, COOP, electronic transitions and IR\/Raman spectra
\n* Export compressed data
\n* Extract molecule fragments from a molecule file
\n* Extract detailed structural information from a molecule file
\n* Extract molecule fragments from a file (requires an ADF file of the molecule)
\n* Extract molecules from the input compound file
\n* Normalize (peak intensities) IR\/Raman and UV-Vis spectra
\n* Plot for COOP spectra and for total DOS and COOP spectra (SCF and geometry optimization)
\n* Select and highlight the range of frequency\/coordinate numbers where to extract the data
\n* Export files with header
\n* Download files
\n* Export from various formats (visit file download section for more details)
\n* Export from and to various formats (visit file download section for more details)
\n* Export to Excel (requires Excel 2003 or higher)
\n* Export to SDF
\n* Export to CSV
\n* Export to JSON (You can select the columns and rows in the dialog for export)
\n* Import from SDF
\n* Import from CSV
\n* Import from Excel (XLS)
\n* Import from JSON (Select name of columns and rows in the dialog for import)
\n* Import from SDF
\n* Import from CSV
\n* Import from Excel
\n* Import from JSON<\/p>\n
EXIMS App is a program to read and write EXACT SCF output files from GAMESS program to and from any EXACT SCF output file. The program can be used for EXACT SCF simulations. However, for a complete optimization studies with WIRESHOP, FARMPACK, ORCA or other optimization methods you will need to know what EXACT SCF format is used and input that when writing the SCF output file.
\nEXIT is a tool to easily and quickly read the number of electrons and the number of atoms in the standard atomic orbitals basis. It is<\/p>\n
System Requirements For GaussSum:<\/h2>\n
<\/p>\n
OS: Windows 10
\nProcessor: Intel Core i5 6200u or AMD equivalent
\nMemory: 8GB of RAM
\nGraphics: AMD HD 7900 or better (AMD RX 550 recommended)
\nDirectX: Version 11
\nStorage: 6GB available space
\nHard Drive Space: 6GB available space
\nAdditional Notes:
\nControls
\nLeft click to move
\nRight click to jump
\nUse CTRL to select units and jump into<\/p>\n
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