Different term symbols for molecules in Qwalk

[Nagat Elkahwagy]

Hi Lucas

Please, I have a problem to determine the different term symbols for molecules in a different electronic states using QWalk. I can only change the multiplicity

Please, could you help me?

 

Thank you very much

 

Regards

Nagat

[Lucas Wagner]

Hi Nagat,

Sorry, what do you mean by 'term symbols'?

Lucas

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[Nagat Elkahwagy]

بتاريخ الاثنين، 11 سبتمبر، 2017 12:03:36 م UTC+2، كتب Nagat Elkahwagy:

Hi Lucas

 

Term symbols that label the electronic states of the molecule likeΣ Π Δ equivalent to the letters S,P,D for atoms.

 

Many thanks for fast response

 

Regards

Nagat 

[Lucas Wagner]

Hi Nagat,

Typically you determine your state using the input wave function. So if you are using say GAMESS to construct the trial function, just make sure that function is the correct symmetry.

Lucas

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[Nagat Elkahwagy]

Excuse me, what do you mean by "just make sure that function is the correct symmetry"

 

 

 

 

بتاريخ الاثنين، 11 سبتمبر، 2017 12:03:36 م UTC+2، كتب Nagat Elkahwagy:

[Lucas Wagner]

The symbols represent the symmetry of the wave function. 

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[Nagat Elkahwagy]

 My work is only on diatomic molecules in which I used only the symmetry C1.Please, do you know that this corresponds to a certain state?

بتاريخ الاثنين، 11 سبتمبر، 2017 12:03:36 م UTC+2، كتب Nagat Elkahwagy:

[Lucas Wagner]

Hi Nagat, 

You should consult a reference on symmetry for diatomic molecules. A basic reference is the following:

https://www.amazon.com/Group-Theory-Chemistry-Dover-Books/dp/0486673553

 I imagine the quantum chemistry programs also have tutorials on how to select states of a given symmetry.

Best,

Lucas

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[Nagat Elkahwagy]

Thank you very much Lucas

 

Regards

Nagat

 

 

 

بتاريخ الاثنين، 11 سبتمبر، 2017 12:03:36 م UTC+2، كتب Nagat Elkahwagy: