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#1 2022-06-02 05:11:33
- djjeong
- Member
- Registered: 2022-06-02
- Posts: 3
intermolecular orbital overlap
Dear Prof Lu
I`ve calculated intermolecular orbital overlap using 100(Other functions Part 1) and 15(calculate intermolecular orbital overlap).
The values in the two cases below were different. Only monomer1 and monomer2 have been changed. I want to know why.
case 1) monomer 1 : D and HOMO orbital
monomer 2 : A and LUMO orbital
overlap integral : 0.00083996
case 2) monomer 1 : A and LUMO orbital
monomer 2 : D and HOMO orbital
overlap integral : 0.00008269
Best regards,
djjeong
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#3 2022-06-02 06:53:48
- djjeong
- Member
- Registered: 2022-06-02
- Posts: 3
Re: intermolecular orbital overlap
Dear Prof Lu
Thank you for replying.
what is your e-mail?
Best regards,
djjeong
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#5 2022-06-03 04:39:42
- djjeong
- Member
- Registered: 2022-06-02
- Posts: 3
Re: intermolecular orbital overlap
Dear Prof Lu
I just sent an email (title: intermolecular orbital overlap).
please check.
Best regards,
djjeong
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#6 2022-06-04 00:29:13
Re: intermolecular orbital overlap
Dear djjeong,
I have checked your file. In the dimer Gaussian input file, A appears prior to D, therefore, in the subfunction 15 of main function 100, you should load output file of A first, and then load output file of D, otherwise the result will be meaningless.
In the next update of Multiwfn, I will add sanity check to avoid users loading monomer files in incorrect order.
Best regards,
Tian
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