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#1 2015-12-21 07:33:28
- Sreenithya
- Member
- Registered: 2015-12-02
- Posts: 8
Comparison of calculations
Is it correct to compare the calculations with same active space size but different orbitals?
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#2 2015-12-21 10:33:04
- niko
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- From: Marseille
- Registered: 2015-11-08
- Posts: 59
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Re: Comparison of calculations
Yes, as long as the model remains consistent: same basis set, same active space, same level shift (if any), same frozen orbitals (if any) and so on ...
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#3 2015-12-22 17:10:49
- Sreenithya
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- Registered: 2015-12-02
- Posts: 8
Re: Comparison of calculations
Thank you Niko for your reply.
I guess 'same active space' implies size. Am I correct?
Actually I wanted to compare two calculations.
One active space involves a C-H bond whereas the other does not. But the size of active space remains the same.
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#4 2015-12-23 14:45:06
- niko
- Member
- From: Marseille
- Registered: 2015-11-08
- Posts: 59
- Website
Re: Comparison of calculations
I guess 'same active space' implies size. Am I correct?
Actually I wanted to compare two calculations.
One active space involves a C-H bond whereas the other does not. But the size of active space remains the same.
Actually the size matters, but not only: the orbitals have to keep the same electronic character. In other words, if you want to describe a C-H bond, hence using the corresponding sigma and sigma* orbitals, you need to include them in all your calculations.
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#5 2015-12-24 05:31:58
- Sreenithya
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- Registered: 2015-12-02
- Posts: 8
Re: Comparison of calculations
Okay
Thanks for your kind reply
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