Multiwfn forum / dub TDM

Re: dub TDM

dummy@example.com (choconostle123) — Sun, 27 Nov 2022 01:06:26 +0000

Now I understand, thank you very much for the support and attention

Re: dub TDM

dummy@example.com (sobereva) — Sat, 26 Nov 2022 21:20:51 +0000

For closed-shell case, the normalization condition convention of configuration coefficients printed by Gaussian is special: 2*sum(w^2)=1. Multiwfn automatically multiplies the result by a factor of 2. Other quantum chemistry codes do not necessarily follow this convention, so the 2 doesn't explicitly occur in the expression. Multiwfn automatically properly considers this point during calculation.

Re: dub TDM

dummy@example.com (choconostle123) — Sat, 26 Nov 2022 17:58:51 +0000

Hello one doub, i have a question in the expresion of TDM between ground state and a selected excited state K in the section 3.21.9 of the manual

in this expression is need multyply by 2 ?

because for example i did a calculation with hydrogen molecule, the MO coefficients are

and the coeficient determinant is 0.70711

the elements of the TDM that result with the funtion 9 of excited state are

but the only way that i can get this results is for example the first with:

P_11=2*0.70711*0.548282599*1.21854048

Re: dub TDM

dummy@example.com (sobereva) — Wed, 23 Nov 2022 20:18:45 +0000

This function supports CIS. You can use CIS output file of Gaussian and corresponding fchk file as input file of this function. Note that IOp(9/40=4) should be used, as mentioned in Section 3.21.A of manual.

dub TDM

dummy@example.com (captopril123) — Wed, 23 Nov 2022 16:23:58 +0000

Hello everyone i have a dub about the module "Generate and export transition density matrix"

?can i use a .fchk and .log use CIS ?