[molpro-user] Basic question rt dynamics

[Stefan Knippenberg]

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