Dear Prabhjot Kaur, freq task is completely irrelvant to the gamma calculation. You simply need to optimize the geometry first, and then use polar=gamma. Of course, if you want to confirm whether the geometry is a minimum point, you can do freq task and then examine frquencies.
Dear Prabhjot Kaur, freq task is completely irrelvant to the gamma calculation. You simply need to optimize the geometry first, and then use polar=gamma. Of course, if you want to confirm whether the geometry is a minimum point, you can do freq task and then examine frquencies.
hello everyone my assignment is that how can we calculate beta vector using guassian 09 programme? when i search the results display for second hyperpolarizability. these both words are used for same term?
hello everyone my assignment is that how can we calculate beta vector using guassian 09 programme? when i search the results display for second hyperpolarizability. these both words are used for same term?
The calculation of 'beta' depending on the symmetry and in static electric field is done using the shown XXX, YYY, etc., values. Their description is in terms of permanent moment and variety of polarizabilities. The equations depends on the symmetry of the molecules/crystals. The number of constants specifying the tensor 'beta' for C1 symmetry are 10. So, the data in the shown output are computed for C1 molecular symmetry. For Cs symmetry the number is 6; C2 - 4; C2h - 0; C2v - 3; D4h - 0; C3v - 3; etc. When the computations by Gaussian is carried out using the frequency-dependent option, the interpretation of the data is in term of periodic electric field and of angular frequency omega. In this case the interactions molecular-field is described with modified polarizabilities which are function of the omega. The molecular multi-poles are given by the equations shown as attachment. (For the static case, the corresponding equations are shown, here: https://www.researchgate.net/post/How_to_calculate_the_polarisability_using_DFT) This si towards the comments by Mr. Deb.
The calculation of 'beta' depending on the symmetry and in static electric field is done using the shown XXX, YYY, etc., values. Their description is in terms of permanent moment and variety of polarizabilities. The equations depends on the symmetry of the molecules/crystals. The number of constants specifying the tensor 'beta' for C1 symmetry are 10. So, the data in the shown output are computed for C1 molecular symmetry. For Cs symmetry the number is 6; C2 - 4; C2h - 0; C2v - 3; D4h - 0; C3v - 3; etc. When the computations by Gaussian is carried out using the frequency-dependent option, the interpretation of the data is in term of periodic electric field and of angular frequency omega. In this case the interactions molecular-field is described with modified polarizabilities which are function of the omega. The molecular multi-poles are given by the equations shown as attachment. (For the static case, the corresponding equations are shown, here: https://www.researchgate.net/post/How_to_calculate_the_polarisability_using_DFT) This si towards the comments by Mr. Deb.
Dear Prabhjot Kaur, Simply use polar=gamma keyword, you will find summary of gamma at the end of output file. Note that this keyword is only available since later version of G09.
Dear Prabhjot Kaur, Simply use polar=gamma keyword, you will find summary of gamma at the end of output file. Note that this keyword is only available since later version of G09.
To calculate (hyper)polarizability in Gaussian, you should use "polar" keyword rather than "freq" keyword. The outputted (hyper)polarizability information is somewhat complicated and difficult to understand. I suggest you use Multiwfn (freely availble at http://sobereva.com/multiwfn) to convert these information to a much more readable format. For example, after boot up Multiwfn, input below commands: polar.out //A Gaussian output file generated with "polar" keyword 200 7 //Parse (hyper)polarizability information from Gaussian output file 1 //Assume that this is a DFT task Then you will see information like below, which are very clear Static polarizability: XX= 21.386200 XY= -0.565213 YY= 23.988300 XZ= 0.000000 YZ= 0.000000 ZZ= 20.782800 Isotropic average polarizability: 22.052433 Polarizability anisotropy (definition 1): 3.108620 Polarizability anisotropy (definition 2): 2.950445 Eigenvalues of polarizability tensor: 20.78280 21.26873 24.10577 Polarizability anisotropy (definition 3): 3.080004 Static first hyperpolarizability: XXX= 18.742800 XXY= -10.139100 XYY= 11.244000 YYY= -39.824800 XXZ= 0.000000 XYZ= 0.000000 YYZ= 0.000000 XZZ= -11.834200 YZZ= -1.150830 ZZZ= 0.000000 Beta_X= 18.15260 Beta_Y= -51.11473 Beta_Z= 0.00000 Magnitude of first hyperpolarizability: 54.242350 Projection of beta on dipole moment: -32.754248 Beta || : -19.652549 Beta ||(z) : 0.000000 Beta _|_(z) : 0.000000 For more information, please check Section 3.200.7 of Multiwfn manual.
To calculate (hyper)polarizability in Gaussian, you should use "polar" keyword rather than "freq" keyword. The outputted (hyper)polarizability information is somewhat complicated and difficult to understand. I suggest you use Multiwfn (freely availble at http://sobereva.com/multiwfn) to convert these information to a much more readable format. For example, after boot up Multiwfn, input below commands: polar.out //A Gaussian output file generated with "polar" keyword 200 7 //Parse (hyper)polarizability information from Gaussian output file 1 //Assume that this is a DFT task Then you will see information like below, which are very clear Static polarizability: XX= 21.386200 XY= -0.565213 YY= 23.988300 XZ= 0.000000 YZ= 0.000000 ZZ= 20.782800 Isotropic average polarizability: 22.052433 Polarizability anisotropy (definition 1): 3.108620 Polarizability anisotropy (definition 2): 2.950445 Eigenvalues of polarizability tensor: 20.78280 21.26873 24.10577 Polarizability anisotropy (definition 3): 3.080004 Static first hyperpolarizability: XXX= 18.742800 XXY= -10.139100 XYY= 11.244000 YYY= -39.824800 XXZ= 0.000000 XYZ= 0.000000 YYZ= 0.000000 XZZ= -11.834200 YZZ= -1.150830 ZZZ= 0.000000 Beta_X= 18.15260 Beta_Y= -51.11473 Beta_Z= 0.00000 Magnitude of first hyperpolarizability: 54.242350 Projection of beta on dipole moment: -32.754248 Beta || : -19.652549 Beta ||(z) : 0.000000 Beta _|_(z) : 0.000000 For more information, please check Section 3.200.7 of Multiwfn manual.
how to add #p in the root section?
how to add #p in the root section?
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Thank u all
Thank u all
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Dear Prabhjot Kaur,
freq task is completely irrelvant to the gamma calculation. You simply need to optimize the geometry first, and then use polar=gamma. Of course, if you want to confirm whether the geometry is a minimum point, you can do freq task and then examine frquencies.
Dear Prabhjot Kaur,
freq task is completely irrelvant to the gamma calculation. You simply need to optimize the geometry first, and then use polar=gamma. Of course, if you want to confirm whether the geometry is a minimum point, you can do freq task and then examine frquencies.
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hello everyone my assignment is that how can we calculate beta vector using guassian 09 programme?
when i search the results display for second hyperpolarizability. these both words are used for same term?
hello everyone my assignment is that how can we calculate beta vector using guassian 09 programme?
when i search the results display for second hyperpolarizability. these both words are used for same term?
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The calculation of 'beta' depending on the symmetry and in static electric field is done using the shown XXX, YYY, etc., values. Their description is in terms of permanent moment and variety of polarizabilities. The equations depends on the symmetry of the molecules/crystals.
The number of constants specifying the tensor 'beta' for C1 symmetry are 10. So, the data in the shown output are computed for C1 molecular symmetry. For Cs symmetry the number is 6; C2 - 4; C2h - 0; C2v - 3; D4h - 0; C3v - 3; etc.
When the computations by Gaussian is carried out using the frequency-dependent option, the interpretation of the data is in term of periodic electric field and of angular frequency omega. In this case the interactions molecular-field is described with modified polarizabilities which are function of the omega. The molecular multi-poles are given by the equations shown as attachment.
(For the static case, the corresponding equations are shown, here:
https://www.researchgate.net/post/How_to_calculate_the_polarisability_using_DFT)
This si towards the comments by Mr. Deb.
The calculation of 'beta' depending on the symmetry and in static electric field is done using the shown XXX, YYY, etc., values. Their description is in terms of permanent moment and variety of polarizabilities. The equations depends on the symmetry of the molecules/crystals.
The number of constants specifying the tensor 'beta' for C1 symmetry are 10. So, the data in the shown output are computed for C1 molecular symmetry. For Cs symmetry the number is 6; C2 - 4; C2h - 0; C2v - 3; D4h - 0; C3v - 3; etc.
When the computations by Gaussian is carried out using the frequency-dependent option, the interpretation of the data is in term of periodic electric field and of angular frequency omega. In this case the interactions molecular-field is described with modified polarizabilities which are function of the omega. The molecular multi-poles are given by the equations shown as attachment.
(For the static case, the corresponding equations are shown, here:
https://www.researchgate.net/post/How_to_calculate_the_polarisability_using_DFT)
This si towards the comments by Mr. Deb.
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Hi everyone, thank you for the explanation. I have one question: results of hyperpolarizability comes in Debye-Ang**2, how do I convert to esu?
Hi everyone, thank you for the explanation. I have one question: results of hyperpolarizability comes in Debye-Ang**2, how do I convert to esu?
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while performing the polarizability & hyperpolarizability calculations you should use;
#p polar B3LYP/6-31G(d,p) geom=connectivity
(I have added B3LYP/6-31G(d,p) as an example of course you can select one of the HF/DFT/semi-empirical methods).
Following to this step, you can use the Multiwfn software (look at for the Prof. Tian Lu answer for required details).
200
7
{-4 (export hyperpolarizability).... Yes
-2 (set output destination)....in current folder
you may change the unit by also choosing -3
then}
1
while performing the polarizability & hyperpolarizability calculations you should use;
#p polar B3LYP/6-31G(d,p) geom=connectivity
(I have added B3LYP/6-31G(d,p) as an example of course you can select one of the HF/DFT/semi-empirical methods).
Following to this step, you can use the Multiwfn software (look at for the Prof. Tian Lu answer for required details).
200
7
{-4 (export hyperpolarizability).... Yes
-2 (set output destination)....in current folder
you may change the unit by also choosing -3
then}
1
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Dear Prabhjot Kaur,
Simply use polar=gamma keyword, you will find summary of gamma at the end of output file. Note that this keyword is only available since later version of G09.
Dear Prabhjot Kaur,
Simply use polar=gamma keyword, you will find summary of gamma at the end of output file. Note that this keyword is only available since later version of G09.
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To calculate (hyper)polarizability in Gaussian, you should use "polar" keyword rather than "freq" keyword. The outputted (hyper)polarizability information is somewhat complicated and difficult to understand. I suggest you use Multiwfn (freely availble at http://sobereva.com/multiwfn) to convert these information to a much more readable format.
For example, after boot up Multiwfn, input below commands:
polar.out //A Gaussian output file generated with "polar" keyword
200
7 //Parse (hyper)polarizability information from Gaussian output file
1 //Assume that this is a DFT task
Then you will see information like below, which are very clear
Static polarizability:
XX= 21.386200
XY= -0.565213
YY= 23.988300
XZ= 0.000000
YZ= 0.000000
ZZ= 20.782800
Isotropic average polarizability: 22.052433
Polarizability anisotropy (definition 1): 3.108620
Polarizability anisotropy (definition 2): 2.950445
Eigenvalues of polarizability tensor: 20.78280 21.26873 24.10577
Polarizability anisotropy (definition 3): 3.080004
Static first hyperpolarizability:
XXX= 18.742800
XXY= -10.139100
XYY= 11.244000
YYY= -39.824800
XXZ= 0.000000
XYZ= 0.000000
YYZ= 0.000000
XZZ= -11.834200
YZZ= -1.150830
ZZZ= 0.000000
Beta_X= 18.15260 Beta_Y= -51.11473 Beta_Z= 0.00000
Magnitude of first hyperpolarizability: 54.242350
Projection of beta on dipole moment: -32.754248
Beta || : -19.652549
Beta ||(z) : 0.000000
Beta _|_(z) : 0.000000
For more information, please check Section 3.200.7 of Multiwfn manual.
To calculate (hyper)polarizability in Gaussian, you should use "polar" keyword rather than "freq" keyword. The outputted (hyper)polarizability information is somewhat complicated and difficult to understand. I suggest you use Multiwfn (freely availble at http://sobereva.com/multiwfn) to convert these information to a much more readable format.
For example, after boot up Multiwfn, input below commands:
polar.out //A Gaussian output file generated with "polar" keyword
200
7 //Parse (hyper)polarizability information from Gaussian output file
1 //Assume that this is a DFT task
Then you will see information like below, which are very clear
Static polarizability:
XX= 21.386200
XY= -0.565213
YY= 23.988300
XZ= 0.000000
YZ= 0.000000
ZZ= 20.782800
Isotropic average polarizability: 22.052433
Polarizability anisotropy (definition 1): 3.108620
Polarizability anisotropy (definition 2): 2.950445
Eigenvalues of polarizability tensor: 20.78280 21.26873 24.10577
Polarizability anisotropy (definition 3): 3.080004
Static first hyperpolarizability:
XXX= 18.742800
XXY= -10.139100
XYY= 11.244000
YYY= -39.824800
XXZ= 0.000000
XYZ= 0.000000
YYZ= 0.000000
XZZ= -11.834200
YZZ= -1.150830
ZZZ= 0.000000
Beta_X= 18.15260 Beta_Y= -51.11473 Beta_Z= 0.00000
Magnitude of first hyperpolarizability: 54.242350
Projection of beta on dipole moment: -32.754248
Beta || : -19.652549
Beta ||(z) : 0.000000
Beta _|_(z) : 0.000000
For more information, please check Section 3.200.7 of Multiwfn manual.
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Thanks a lot Tian Lu.
Are frequency calculation required along with this keyword or simply I can compute it after optimization process?
Thanks a lot Tian Lu.
Are frequency calculation required along with this keyword or simply I can compute it after optimization process?
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Hello everyone
How can I get second order hyper-polarizability factor (i.e. gamma) from Gaussian output?
Hello everyone
How can I get second order hyper-polarizability factor (i.e. gamma) from Gaussian output?
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