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#1 2018-04-01 12:01:36

Halaou
Member
Registered: 2018-03-22
Posts: 2

The overlap between HONTO and LUNTO

Hi everybody,

I've performed a TDDFT calculation and I've successfully calculated the integral overlap between HOMO and LUMO. Now I'm looking forward to calculating the overlap between HONTO and LUNTO at singlet (S1) and triplet (T1) states. Could you guid me please to performe it?

Thank you.

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#2 2018-04-01 14:29:01

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 96
Website

Re: The overlap between HONTO and LUNTO

Hi,

You can firstly use Multiwfn to generate NTOs (see example in Section 4.18.4), then use main function 0 to find the index corresponding to the so-called HONTO and LUNTO (the energies printed on console window now correspond to NTO eigenvalues), and then use subfunction 10 of main function 200 to evaluate overlap integral between the two orbitals.

Best regards,

Tian

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#3 2018-04-02 10:28:08

Halaou
Member
Registered: 2018-03-22
Posts: 2

Re: The overlap between HONTO and LUNTO

Hello,

Thanks for the reply. Concerning the IOp, should I use the same used in the example "IOp(9/40=4)" ? I'm using a Gaussian16 rev A03.

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#4 2018-04-02 13:04:12

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 96
Website

Re: The overlap between HONTO and LUNTO

Halaou wrote:

Hello,

Thanks for the reply. Concerning the IOp, should I use the same used in the example "IOp(9/40=4)" ? I'm using a Gaussian16 rev A03.

Yes, if you intend to use Multiwfn to generate NTOs, IOp(9/40=4) is needed, so that enough configuration state coefficients could be printed in Gaussian output file.

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