I am not able to calculate the partial density of state in multiwfn from Gaussian output. I am already calculate the TDOS in multiwfn from Gaussian output. But, for calculating the PDOS and OPDOS, any additioan keyword could be given to the gaussian input except pop=full? If any other command have to give to the gaussian output for fragmentation, please tell me. Kindly, tell me How can I calculate PDOS and OPDOS in multiwfn from gaussian output///
Hi,
I am not familiar with multiwin, but I use gauss sum to calculate PDOS and OPDOS. Gauss sum is also similar to multiwin, a freeware. You can go to its home page using google and there you can download its latest version which comes with a manual accompanying. So, using your gaussian output you can obtain those density of states. Incase, if you struggle anything with gausssum feel free to ask me.
Thank you.
Firstly, I like to thanks for your reply. I have already used Gausssum and calculated the DOS using gaussian output. But, I am unable to calculate PDOS in gausssum using gaussian output. Can you tell me sir, for calculating PDOS in gausssum using gaussian output, what type of calculation could be done in gaussian. Kindly, give me a reply.
Actually I wish to calculate PDOS of following type (attached below)
Dear Snehasis Bhunia,
Use this keyword to calculate PDOS using gaussian and them you can use it in Gauss sum to get it.
POP=FULL IOP(9/33=1,9/36=-1)
Regards,
V.Ragavendran
A lot of thanks for your valuable reply. I will try to do that. If any problem arises, I like to help from you.
Dear Snehasis Bhunia,
Nice to hear from you. It will work definitely with Gaussian 09. If it not works inform me I will give you some other keywords.
Dear Venkatesan,
I have tried with your suggestion. I wish to calculate the density of state for all individual atom separately but in same graph. From this type output, one can confirm about the orbital overlapping. I have attached an doc. you can observe that. I wish to calculate that type of PDOS where anyone can resolve which state belongs to what atom or orbital. I shall be highly obliged, if you kindly give me a reply with any further suggestion for the same.
In the gaussum website, a procedure has been given, First we have to select the fragments, which we are interested from the output file, using the keywords pop=full iop(3/33=1,3/36=-1) and carrying out a single point energy calculation.Then open the log file in gaussum (LOG FILE IS HUGE AROUND 35MB) I have followed the procedure given, but still without any luck.
But manually we can calculate the contribution of each atom towards the molecular orbital, from the eigen values of molecular orbitals, where we obtain the contribution of each atom in the molecule, doing some simple mathematics.
Venkatesan Ragavendran : We have get the PDOS of doped perovskite, but unable to find the individual contribution. Can you please help?
In addition, we intend to calculate the oxygen vacancy formation energy.
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