I did PED analysis using GAR2PED software. But definition of internal displacement coordinates contained more number than the 3N-6 vibrational modes. Also the percentage of contribution was very low. Why has this happened?
Output file of the PED analysis is attached.
Dear Renjith,
I would suggest, don't bother yourself, but just write your own program to compute what you would like to know.
To find the pertinent theory - and even the FORTRAN code, please, consult this ancient paper, e. g.:
J. Th. M. DE HOSSON, "NORMAL COORDINATE ANALYSIS OF CRYSTALS", Computer Physics Communications, vol. 10, pp. 104-416, 1975.
Respectfully yours,
Evgeni
Dear Renjith,
How many extra modes are output? If it is only 6 then these could be the 3 rotational and 3 vibrational degrees of freedom. I am not familiar with GAR2PED but I know that some other programs do output the rotational and vibrational modes (such as CHARMM for example) when performing normal mode analysis. These modes should have very low frequencies.
Dear prof. Alsenoy,
Could you please teach me how we can define required number of coordinates for a molecule?
May I suggest you read the papers of P. Pulay as suggested in the description of the gar2ped program when using the B option when running the program
Dear professor Christian Van Alsenoy
Can you please send papers of P. Pulay as suggested in the description of the gar2ped program. My mail address is [email protected]
Dear Prof. Christian Van Alsenoy
please send papers of P. Pulay as suggested in the description of the gar2ped program. My mail address is [email protected]
When 3N-6 coordinates are constructed to describe the vibrations, this is what the PED will look like
chose the coordinates using the options provided by the gar2ped program, stre, 6-ring, ch2, ...
Christian Van Alsenoy Respected Professor,
If you don't mind, can you send me the papers of P. Pulay regarding the Gar2Ped program in the mail ID [email protected], please?
Renjith Raveendran Pillai Can you please suggest me the codes for creating the .int file?
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