[molpro-user] Basic question rt dynamics

[Stefan Knippenberg]

Dear all,

In continuation of the real time propagation problem upon ethene (which is published in Eshuis et al., J. Chem. Phys. 128 (2008), 114113), I would like to give you more details about the output of Molpro version 2012.1.

The .out file indicates that the HF calculation was finished properly. In the TDHF subsection of this output, it has been said that the .dat file contains more information (time, field in x,y,z, etot, occupation numbers and orbital energies for HOMO-7 till LUMO+9,
 dipole moments in x,y,z directions, and number of electrons)... 

My concern is related to this .dat file. The first lines of output are:

     0.000     0.000000000000     0.000000000000     0.000000000000   -78.043509828431                NaN                NaN                NaN                NaN                NaN                NaN           Infinity                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000    23.664442143722     3.008513305849     5.781064199434    16.000000000000
     0.024     0.000011931648     0.000000000000     0.000000000000                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN                NaN     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000     0.000000000000                NaN                NaN                NaN                NaN

As far as I understand at this moment, I used the same inputs as the ones used in the article of Eshuis (see email here below)...

Does anybody has experience with this kind of problems or with the rt-tdhf code? 

Thanks for your help!

Yours sincerely,

Stefan


----- Mail original -----
De: "Stefan Knippenberg" <stefan.knippenberg at ulg.ac.be>
À: molpro-user at molpro.net
Envoyé: Mercredi 11 Décembre 2013 18:57:40
Objet: Basic question rt dynamics

Dear all, 

On ethene, the first real time- tdhf calculation has been made using molpro by Eshuis et al. (J. Chem. Phys. 128 (2008), 114113).

I would like to do a first calculation using this code and try therefore to reproduce some data out of H. Eshuis' work. 

However, an input file like

***, Eth
memory,500,m
Gprint,basis,orbitals
geomtyp=xyz
geometry={
6
ETHENE
 C           0.667525    0.000000    0.000000
 C          -0.667525    0.000000    0.000000
 H           1.237452    0.923046    0.000000
 H           1.237452   -0.923046    0.000000
 H          -1.237452   -0.923046    0.000000
 H          -1.237452    0.923046    0.000000
}

basis=aug-cc-pvdz
hf
{tdhf,t=200,dt=1
PULSE,TRAP,0.03,0,0,0.05,1}
show,ITP

does not bring me useful data in the Eth.dat file (with e.g. the propagation times, coordinates, occupation numbers,...). Do I make any logical error?

Thanks for your help!

All the best,

Stefan