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How can we calculate partial density of state instead of TDOS in...
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+ Quantum chemistry
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Kiryl Persianov
How can we calculate partial density of state instead of TDOS in...
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.
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.
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.
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.
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
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
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
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
hi I am not able to get the PDOS After putting the output file of gaussian i am getting some plot which i am not able to interpret. can anybody help me in getting the PDOS plot from the orbital data. All files are attached here.
hi I am not able to get the PDOS After putting the output file of gaussian i am getting some plot which i am not able to interpret. can anybody help me in getting the PDOS plot from the orbital data. All files are attached here.
Venkatesan Ragavendran you have made some typo error in POP=FULL IOP(9/33=1,9/36=-1). But the correct keyword for getting PDOS is given below. POP=FULL IOp(3/33=1) no need to give this keyword IOp(3/36=-1) which will avoid calculating dipole moments related calculations. If it is there also no problem.
Venkatesan Ragavendran you have made some typo error in POP=FULL IOP(9/33=1,9/36=-1). But the correct keyword for getting PDOS is given below. POP=FULL IOp(3/33=1) no need to give this keyword IOp(3/36=-1) which will avoid calculating dipole moments related calculations. If it is there also no problem.
Dear Snehshis Bhunia, Vikramaditya Talapunur and Madhumita Mukhopadhyay:
To obtain the contribution of a group/groups or all atoms in the molecule, two steps should be done: 1- Performing PDOS calculations by creating a single point energy .LOG file using the key word: pop=full iop(3/33=1,3/36=-1) 2-Define the wanted group/groups or all atoms in the molecule, via creating Group.text file with a specific format.
To create Group.text file with a specific group, open the output .LOG file in GaussView and turn on the labels. Then write: "atoms" in the first line "name of the group" in the second line "number of each atom in the group such as: 35,44-46" in the third line save the file and paste it in GaussSum then click on the GaussSum logo. that is it!!
To create the Group.text file to find the contribution of all atoms of the molecule you need to write only one word: "allatoms" save the file and paste it in GaussSum then click on the GaussSum logo.
Dear Snehshis Bhunia, Vikramaditya Talapunur and Madhumita Mukhopadhyay:
To obtain the contribution of a group/groups or all atoms in the molecule, two steps should be done: 1- Performing PDOS calculations by creating a single point energy .LOG file using the key word: pop=full iop(3/33=1,3/36=-1) 2-Define the wanted group/groups or all atoms in the molecule, via creating Group.text file with a specific format.
To create Group.text file with a specific group, open the output .LOG file in GaussView and turn on the labels. Then write: "atoms" in the first line "name of the group" in the second line "number of each atom in the group such as: 35,44-46" in the third line save the file and paste it in GaussSum then click on the GaussSum logo. that is it!!
To create the Group.text file to find the contribution of all atoms of the molecule you need to write only one word: "allatoms" save the file and paste it in GaussSum then click on the GaussSum logo.
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.
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.
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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 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.
More
VOTE
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.
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.
More
VOTE
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
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
More
VOTE
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
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
More
VOTE
hi
I am not able to get the PDOS After putting the output file of gaussian i am getting some plot which i am not able to interpret. can anybody help me in getting the PDOS plot from the orbital data. All files are attached here.
hi
I am not able to get the PDOS After putting the output file of gaussian i am getting some plot which i am not able to interpret. can anybody help me in getting the PDOS plot from the orbital data. All files are attached here.
More
VOTE
Venkatesan Ragavendran you have made some typo error in POP=FULL IOP(9/33=1,9/36=-1).
But the correct keyword for getting PDOS is given below.
POP=FULL IOp(3/33=1)
no need to give this keyword IOp(3/36=-1) which will avoid calculating dipole moments related calculations. If it is there also no problem.
Venkatesan Ragavendran you have made some typo error in POP=FULL IOP(9/33=1,9/36=-1).
But the correct keyword for getting PDOS is given below.
POP=FULL IOp(3/33=1)
no need to give this keyword IOp(3/36=-1) which will avoid calculating dipole moments related calculations. If it is there also no problem.
More
VOTE
Actually I wish to calculate PDOS of following type (attached below)
Actually I wish to calculate PDOS of following type (attached below)
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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.
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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Dear Snehshis Bhunia, Vikramaditya Talapunur and Madhumita Mukhopadhyay:
To obtain the contribution of a group/groups or all atoms in the molecule, two steps should be done:
1- Performing PDOS calculations by creating a single point energy .LOG file using the key word: pop=full iop(3/33=1,3/36=-1)
2-Define the wanted group/groups or all atoms in the molecule, via creating Group.text file with a specific format.
To create Group.text file with a specific group, open the output .LOG file in GaussView and turn on the labels. Then write:
"atoms" in the first line
"name of the group" in the second line
"number of each atom in the group such as: 35,44-46" in the third line
save the file and paste it in GaussSum then click on the GaussSum logo.
that is it!!
To create the Group.text file to find the contribution of all atoms of the molecule you need to write only one word:
"allatoms"
save the file and paste it in GaussSum then click on the GaussSum logo.
Best,
Dalal
Dear Snehshis Bhunia, Vikramaditya Talapunur and Madhumita Mukhopadhyay:
To obtain the contribution of a group/groups or all atoms in the molecule, two steps should be done:
1- Performing PDOS calculations by creating a single point energy .LOG file using the key word: pop=full iop(3/33=1,3/36=-1)
2-Define the wanted group/groups or all atoms in the molecule, via creating Group.text file with a specific format.
To create Group.text file with a specific group, open the output .LOG file in GaussView and turn on the labels. Then write:
"atoms" in the first line
"name of the group" in the second line
"number of each atom in the group such as: 35,44-46" in the third line
save the file and paste it in GaussSum then click on the GaussSum logo.
that is it!!
To create the Group.text file to find the contribution of all atoms of the molecule you need to write only one word:
"allatoms"
save the file and paste it in GaussSum then click on the GaussSum logo.
Best,
Dalal
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A lot of thanks for your valuable reply. I will try to do that. If any problem arises, I like to help from you.
A lot of thanks for your valuable reply. I will try to do that. If any problem arises, I like to help from you.
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