Sunita Sharma You should not give counterpoise=4 here. you have two kinds of molecules only. so you should give 2 instead of 4. Hope this will work out. Let me know the results
Sunita Sharma You should not give counterpoise=4 here. you have two kinds of molecules only. so you should give 2 instead of 4. Hope this will work out. Let me know the results
Mr. Sh, Yin addition: You should add to the route section 'counter=2 freq'. After each of the coordinates of the atoms in the 'molecule specification section' you should add 1 or 2. You could pay attention to an example, taken from the Gaussian' manual how to incorporate '1' and '2': # HF/LANL2DZ Counterpoise=2 NoSymm Opt 0 1 H(Fragment=1) -0.046866 0. 0.586860 Br(Fragment=1) -0.331864 0. -0.801000 F(Fragment=2) 0.396755 0. 2.739275 H(Fragment=2) 0.584835 0. 3.641534 Counterpoise Output: Counterpoise: corrected energy = -2660.083831739527 Counterpoise: BSSE energy = 0.003902746890
Mr. Sh, Yin addition: You should add to the route section 'counter=2 freq'. After each of the coordinates of the atoms in the 'molecule specification section' you should add 1 or 2. You could pay attention to an example, taken from the Gaussian' manual how to incorporate '1' and '2': # HF/LANL2DZ Counterpoise=2 NoSymm Opt 0 1 H(Fragment=1) -0.046866 0. 0.586860 Br(Fragment=1) -0.331864 0. -0.801000 F(Fragment=2) 0.396755 0. 2.739275 H(Fragment=2) 0.584835 0. 3.641534 Counterpoise Output: Counterpoise: corrected energy = -2660.083831739527 Counterpoise: BSSE energy = 0.003902746890
I tried the formula. The direct addition of BSSE correction value to "Sum of electronic and Thermal free energies" and the Eele(non-corrected)+BSSE energy + thermal correction to Gibbs free energy yielded the same results for both systems AB and AB2. It confirms my previous results, and i can proceed onwards with my calculations . Everyone, thank you very much for your advices. If there other ways to correct the Gibbs free binding/adsorption energy of a hydrogen bonded system, please let me know. Ema, Sh
I tried the formula. The direct addition of BSSE correction value to "Sum of electronic and Thermal free energies" and the Eele(non-corrected)+BSSE energy + thermal correction to Gibbs free energy yielded the same results for both systems AB and AB2. It confirms my previous results, and i can proceed onwards with my calculations . Everyone, thank you very much for your advices. If there other ways to correct the Gibbs free binding/adsorption energy of a hydrogen bonded system, please let me know. Ema, Sh
Hi Ema, The input file should be entered as fragments: in this case, there is a few software which can do it for you, such as gaussView or crystallography pros. Also, you need to add this command to the route line: Counterpoise=2 NoSymm Opt This issue arises in the dissociation Eng. with monomers and dimers. Best!
Hi Ema, The input file should be entered as fragments: in this case, there is a few software which can do it for you, such as gaussView or crystallography pros. Also, you need to add this command to the route line: Counterpoise=2 NoSymm Opt This issue arises in the dissociation Eng. with monomers and dimers. Best!
Bojidarka B. Ivanova Dear Bojidarka Ma'am, Really very nice and helpful suggestions. In this respect, I want to ask one question, If there is an H3O+(H2O)3 system and I want to calculate BSSE. Then on putting keyword counterpoise=4 is not helping. And I am getting an error, can you please give me your valuable suggestions about what I should do?
Bojidarka B. Ivanova Dear Bojidarka Ma'am, Really very nice and helpful suggestions. In this respect, I want to ask one question, If there is an H3O+(H2O)3 system and I want to calculate BSSE. Then on putting keyword counterpoise=4 is not helping. And I am getting an error, can you please give me your valuable suggestions about what I should do?
Mrs/Miss/Mr Sh,
In addition:
Chem. Sci., 2012, 3, 3526–3533
Mrs/Miss/Mr Sh,
In addition:
Chem. Sci., 2012, 3, 3526–3533
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Thank you for your help.
Ema Sh
Thank you for your help.
Ema Sh
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OK. Let me to know if your problem still remains unresolved.
Good Luck!
OK. Let me to know if your problem still remains unresolved.
Good Luck!
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Sunita Sharma
You should not give counterpoise=4 here. you have two kinds of molecules only. so you should give 2 instead of 4. Hope this will work out.
Let me know the results
All the very best
Sunita Sharma
You should not give counterpoise=4 here. you have two kinds of molecules only. so you should give 2 instead of 4. Hope this will work out.
Let me know the results
All the very best
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Mr. Sh,
Yin addition:
You should add to the route section 'counter=2 freq'.
After each of the coordinates of the atoms in the 'molecule specification section' you should add 1 or 2.
You could pay attention to an example, taken from the Gaussian' manual how to incorporate '1' and '2':
# HF/LANL2DZ Counterpoise=2 NoSymm Opt
0 1
H(Fragment=1) -0.046866 0. 0.586860
Br(Fragment=1) -0.331864 0. -0.801000
F(Fragment=2) 0.396755 0. 2.739275
H(Fragment=2) 0.584835 0. 3.641534
Counterpoise Output:
Counterpoise: corrected energy = -2660.083831739527
Counterpoise: BSSE energy = 0.003902746890
Mr. Sh,
Yin addition:
You should add to the route section 'counter=2 freq'.
After each of the coordinates of the atoms in the 'molecule specification section' you should add 1 or 2.
You could pay attention to an example, taken from the Gaussian' manual how to incorporate '1' and '2':
# HF/LANL2DZ Counterpoise=2 NoSymm Opt
0 1
H(Fragment=1) -0.046866 0. 0.586860
Br(Fragment=1) -0.331864 0. -0.801000
F(Fragment=2) 0.396755 0. 2.739275
H(Fragment=2) 0.584835 0. 3.641534
Counterpoise Output:
Counterpoise: corrected energy = -2660.083831739527
Counterpoise: BSSE energy = 0.003902746890
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I tried the formula. The direct addition of BSSE correction value to "Sum of electronic and Thermal free energies" and the Eele(non-corrected)+BSSE energy + thermal correction to Gibbs free energy yielded the same results for both systems AB and AB2.
It confirms my previous results, and i can proceed onwards with my calculations . Everyone, thank you very much for your advices. If there other ways to correct the Gibbs free binding/adsorption energy of a hydrogen bonded system, please let me know.
Ema, Sh
I tried the formula. The direct addition of BSSE correction value to "Sum of electronic and Thermal free energies" and the Eele(non-corrected)+BSSE energy + thermal correction to Gibbs free energy yielded the same results for both systems AB and AB2.
It confirms my previous results, and i can proceed onwards with my calculations . Everyone, thank you very much for your advices. If there other ways to correct the Gibbs free binding/adsorption energy of a hydrogen bonded system, please let me know.
Ema, Sh
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Thank you for the link
Ema Sh
Thank you for the link
Ema Sh
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Hi Ema,
The input file should be entered as fragments: in this case, there is a few software which can do it for you, such as gaussView or crystallography pros.
Also, you need to add this command to the route line:
Counterpoise=2 NoSymm Opt
This issue arises in the dissociation Eng. with monomers and dimers.
Best!
Hi Ema,
The input file should be entered as fragments: in this case, there is a few software which can do it for you, such as gaussView or crystallography pros.
Also, you need to add this command to the route line:
Counterpoise=2 NoSymm Opt
This issue arises in the dissociation Eng. with monomers and dimers.
Best!
More
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Bojidarka B. Ivanova
Dear Bojidarka Ma'am,
Really very nice and helpful suggestions.
In this respect, I want to ask one question, If there is an H3O+(H2O)3 system and I want to calculate BSSE. Then on putting keyword counterpoise=4 is not helping. And I am getting an error, can you please give me your valuable suggestions about what I should do?
Bojidarka B. Ivanova
Dear Bojidarka Ma'am,
Really very nice and helpful suggestions.
In this respect, I want to ask one question, If there is an H3O+(H2O)3 system and I want to calculate BSSE. Then on putting keyword counterpoise=4 is not helping. And I am getting an error, can you please give me your valuable suggestions about what I should do?
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Please you can find the solution in the Fiona Sim paper: Fiona Sim, Alain St Amant Imre Papal. J. Am. Chem. Soc.. 1992, 114, 4391-4400
Good Luck
Please you can find the solution in the Fiona Sim paper: Fiona Sim, Alain St Amant Imre Papal. J. Am. Chem. Soc.. 1992, 114, 4391-4400
Good Luck
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