s 24 1.00 TORS 10 4 5 6 HCCC -180.00 f707 100
k 25 1.00 TORS 9 3 4 10 HCCH 0.00 f1002 88
s 26 1.00 TORS 7 1 6 5 HCCC -180.00 f885 81 f884 16
1.00 8 2 3 4 HCCC -180.00
1.00 9 3 4 5 HCCC -180.00
1.00 10 4 5 6 HCCC -180.00
-1.00 11 5 6 1 HCCC -180.00
1.00 12 6 5 4 HCCC -180.00
This is the some out put data generated by VEDA.
But my question is that
1)what does s24 and k25 means?? What is the difference between S and K??
2) In frequency f707 100...what this 100 represents?? And why some times we observed two frequencies in one bond like s26?
3)What is 1.00 and -1.00 means??
Provided that a viable .fmu file with force constants was used as an input, the 'f707' means frequency 707 cm-1.
s24 and k25 refer to specific bonds as computed by VEDA, with k25 being an alternative coordinate assignment.
The number directly following the frequency is the PED percentage of that bond for that frequency.
For example: 's26...f885 81' = for 885 cm-1, bond s26 contributes 81% of the vibrational energy.
WARNING: even if a non-viable file is submitted, VEDA will still attempt to construct a .dd2 with PED information. This data may be errant, but VEDA does not warn you. Recommend working out the PED of H2O or CH4 to verify proper function.
Hope this helps!
Provided that a viable .fmu file with force constants was used as an input, the 'f707' means frequency 707 cm-1.
s24 and k25 refer to specific bonds as computed by VEDA, with k25 being an alternative coordinate assignment.
The number directly following the frequency is the PED percentage of that bond for that frequency.
For example: 's26...f885 81' = for 885 cm-1, bond s26 contributes 81% of the vibrational energy.
WARNING: even if a non-viable file is submitted, VEDA will still attempt to construct a .dd2 with PED information. This data may be errant, but VEDA does not warn you. Recommend working out the PED of H2O or CH4 to verify proper function.
Hope this helps!
Michael Nelson sometimes the PED percentage shows negative values, its a problem?
Ex:
IR CM-1
3186.59 s3 12 s4 15 s9 -27 s10 -15
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