Multiwfn forum

claire

Member

Registered: 2020-05-25

Posts: 11

NTO projections on atomic functions

Hello,
I have created NTOs from TDDFT file using Multiwfn.  I now would like to see specific orbital contributions, similar to basis set expansion.  Is it possible to project NTOs onto atomic functions to see this character?  Or is it as simple as loading the NTO .fch file and analyzing via Mulliken population?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: NTO projections on atomic functions

Just use the NTO .fch or .molden file generated by Multiwfn as input file of Multiwfn, then you can perform orbital composition analysis (main function 8) to study composition of the NTOs as usual. It is indeed as simple as you thought.

claire

Member

Registered: 2020-05-25

Posts: 11

Re: NTO projections on atomic functions

Thank you!  A follow up- I would like to view the total wavefunction of a system.  Where can I do this in Multiwfn (not the MO)?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: NTO projections on atomic functions

Total wavefunction is a function of 3*N dimensions, where N is number of electrons. Evidently total wavefunction cannot be viewed, except for one-electron systems.

choconostle123

Member

Registered: 2020-09-16

Posts: 10

Re: NTO projections on atomic functions

Hi
I did a calculation in gamess with CIS and get the wavefunction in .dat

$CONTRL SCFTYP=RHF CITYP=CIS AIMPAC=.TRUE. $END
$SYSTEM TIMLIM=3000 MEMORY=3000000 $END
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END
$CIS NSTATE=10 ISTATE=0 IROOT=0 $END

after that i converted the file .dat to wfn so, i want to convert the natural orbitals in canonical and my question is: can i convert natural orbitals in canonical orbitals ?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: NTO projections on atomic functions

I don't understand what does "convert natural orbitals in canonical orbitals" mean. Do you need expansion coefficients of natural orbitals with respect to canonical orbitals?