TDDFPT unrestricted output reading

[StKolev]

Dear cp2k users/developers

I ran TDDFPT unrestricted calculations with CP2K and got the next
output (pasted only for ex state 1):

excited state : 1 4.855276

alpha:
20 -> 21 0.707 0.500
beta:
20 -> 21 0.707 1.000


4.855276 is the excitation energy in eV; alpha and beta are obviously
the orbitals.
But I do not know what the values 0.707, 0.500 and 1.000 mean and
could not find anywhere. May you help me?
How could I determine if the transition is snglet or triplet from the
output?

Thanks in advance
Stefan Kolev

[李福君]

Dear Stefan,

 

       Do you kown how the system(a molecule I guess) you calculated like, singlet of triplet?  As a researcher in the field of calculation of nonlinear optics, I think 0.707 should be transition dipole moment and (0.500, 1.000) should be oscillator strength.

       My answer may be as your reference.

       Best regards!

 

       Fujun Li

      
 

2012/5/3 StKolev <sko...@mnet.bg>

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李福君

[Hanning Chen]

No, 0.707 is the absolute value of single-transition coefficient, and 0.5 and 1.0 are the summed probabilities.

         0.707**2 = 0.5

          0.5 + 0.707**2 = 1.0

Oscillator strength is missing in the implementation.

Hanning

[StKolev]

Thank you for the answers!
And how to determine the spin of the transitions from the output? As
you specify "unrestricted" it should calculate both singlets and
triplets (my system is in singlet (S0) initial state).

[hut...@pci.uzh.ch]

Hi

in an unrestricted calculation the spin symmetry is no longer
given. This also means that in TDDFT you cannot determine
the symmetry of the excitation.
Only if you have a restricted ground state you can have
(unambigously) singlet and triplet excitations.

regards

Juerg

--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hut...@pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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-----cp...@googlegroups.com wrote: -----
To: cp2k <cp...@googlegroups.com>
From: StKolev
Sent by: cp...@googlegroups.com
Date: 05/04/2012 07:57AM
Subject: [CP2K:3813] Re: TDDFPT unrestricted output reading