Multiwfn forum

captopril123

Member

Registered: 2022-11-23

Posts: 1

dub TDM

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

¿can i use a .fchk and .log use CIS ?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: dub TDM

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.

choconostle123

Member

Registered: 2020-09-16

Posts: 11

Re: dub TDM

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

Last edited by choconostle123 (2022-11-26 17:59:31)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: dub TDM

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.

choconostle123

Member

Registered: 2020-09-16

Posts: 11

Re: dub TDM

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