- Checkpoint File In Ssis
- Open Checkpoint File
- Read Checkpoint File Gaussian Form
- Read Checkpoint File Gaussian Free
Aug 19, 2015 Cytoclonal Pharmaceutics Inc.The Gaussian computational chemistry program allows the results of a calculation to be saved in a machine readable file, called a checkpoint file. The primary use of a checkpoint file is to use the results of one calculation as the starting point for a second calculation. Formchk converts the data in a Gaussian checkpoint file into a formatted form which is suitable for input into a variety of visualization software. Thank You Dear Dr. Rafik Karaman and Dr. Oleg Gromov for your kind help and support always on researchgate. It is very useful for me.
The formchk utility converts the data in a Gaussian checkpoint file into a formatted for suitable for input into a variety of visualization software. The following command will produce the formatted checkpoint file filename.fchk from the checkpoint file filename.chk: $ formchk filename.chk filename.fchk. For more, see the formchk utility page in the online Gaussian user reference.
The needed commands to place in the stdin file to read in a Gaussian checkpoint file appear below.
As usual, the name of the job nh2cn appears first after the opening brace:
Checkpoint File In Ssis
Next, the command read_g94_fchk_file which does the job.
It is followed by the name of the Gaussian checkpoint file nh2cn_b3lyp.fchk to be read in
- The read_g94_fchk_file command is supposed to work for the g94 program.
- Use read_g98_fchk_file for the g98 program
- Use read_g03_fchk_file for the g03 program
- Use read_g09_fchk_file for the g09 program
- NOTE: the fchk checkpoint file made using the formchk program; give it the name you want.
To check if your fchk file was read in properly, use the put command (third line).
It print the coordinates and the basis set, but not the orbitals or density matrix if these were read in.
Open Checkpoint File
Finally, don't forget the closing brace.
The needed commands to place in the stdin file to read in a Gaussian checkpoint file appear below.
As usual, the name of the job nh2cn appears first after the opening brace:
Next, the command read_g94_fchk_file which does the job.
It is followed by the name of the Gaussian checkpoint file nh2cn_b3lyp.fchk to be read in
- The read_g94_fchk_file command is supposed to work for the g94 program.
- Use read_g98_fchk_file for the g98 program
- Use read_g03_fchk_file for the g03 program
- Use read_g09_fchk_file for the g09 program
- NOTE: the fchk checkpoint file made using the formchk program; give it the name you want.
To check if your fchk file was read in properly, use the put command (third line).
Read Checkpoint File Gaussian Form
It print the coordinates and the basis set, but not the orbitals or density matrix if these were read in.
Finally, don't forget the closing brace.