What is Gaussian output?
Gaussian is a program for doing ab initio and semiempirical calculations on atoms and molecules. The program is operated by making an ASCII input file using any convenient text editor then running the program. The results of the calculation are put in one or more output file.
What is Gaussian input file?
Gaussian 16 input consists of a series of lines in an ASCII text file. The basic structure of a Gaussian input file includes several different sections: Link 0 Commands: Locate and name scratch files (not blank line terminated).
How do I open a Gaussian file?
Open a Gaussian Output file using molUP Start molUP through the “Extensions” > “VMD Store” > “molUP” menu; On the molUP window, go to “File” > “Open”; Browse the Gaussian Output file (. log);
How do I create a WFN Gaussian file?
You can draw your molecular structure in GAUSSVIEW software, then click on the G key to see the gaussian calculation setup, change job type to “optimization”, and choose your basis set in the method tab, write “output=wfn” in the additional keyword box and “name. wfn” in Add.
What is the use of Gaussian software?
Gaussian is a computer program used by chemists, chemical engineers, biochemists, physicists and other scientists. It utilizes fundamental laws of quantum mechanics to predict energies, molecular structures, spectroscopic data (NMR, IR, UV, etc) and much more advanced calculations.
What is Gaussian software used for?
What Gaussian 16?
Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Gaussian 16 provides a wide-ranging suite of the most advanced modeling capabilities available.
How do I open a CIF file in Gaussian?
Open gauss view create any simple structure (for eg: H2O) and then save it (it saves by default as a gjf file) and open it using a notepad/wordpad and keep it aside. Now open your cif file in note pad/word pad and compare the two files and copy paste the lines instead of the H2O lines (co-ordinates and bonds).
How do I open a Molden file?
You have to press the read button to read in a gaussian output file into molden. On pressing read, a dialog box will open which will show all the files in the current directory ( i.e. the directory you were in when you started molden ).
What is WFN file?
Full format name of files that use WFN extension is Corel Font Or Symbol Format. WFN file format is compatible with software that can be installed on Windows system platform. WFN file belongs to the Font Files category just like 109 other filename extensions listed in our database.
How do I download from GaussView?
- Click on the Download button on our website. This will start the download from the website of the developer.
- Once the GaussView is downloaded click on it to start the setup process (assuming you are on a desktop computer).
- When the installation is finished you should be able to see and run the program.
What is the correct file format for Gaussian data?
*,log file of gaussian have atom information and bond information. But you needed extract by your self just save as *. gjf format. So the first part of the file is the standard orientation after optimization. You can also save as *.mol or *.pdb format. Hope it can help you
How do I include the contents of an internal Gaussian file?
When combined with the MatrixElement option, include the contents of the specified internal Gaussian file within the generated matrix element file. For example, the following option: will cause the contents of internal file 123 (assumed by default to be real values) to be included in the matrix element file (labeled as “File 123”).
How to convert Gaussian to Cartesian without gaussview?
If you don’t have Gaussview and you don’t want to do some cut&paste by hand, you can use Molden. Molden can read Gaussian’s output and extract the last geometry in cartesian as well as z-matrix form.
How can I extract thermodynamic data from Gaussian data?
You can download a free Perl script (link at the bottom of this page), called thermo.pl, that will automatically extract the essential data from a Gaussian output file and compute thermodynamic functions at several temperatures. The basic data are also saved to a keyword-driven text file, which can be edited and used as input to the Perl script.