S1/S0 SF-TDDFT FSSH

[Adrian Müller]

Hi,

I'm trying to run a S1/S0 FSSH simulation to see whether/how my molecule switches upon irradiation. Since I'm interested in S1/S0 I want to exploit SF-TDDFT.

However I'm struggling with the setup. I try a Wigner sampling using Orca 6.0.1. However the initcond.pl fails. 

I get the following errors

cp: cannot stat 'epot0.1': No such file or directory
cp: cannot stat 'oos.1': No such file or directory
initcond.pl: is dying now

And the last log entry is

Finished run_orca_initcond.pl successfuly
 ---------------------------------------------------------------------------
    
 Initial state = 2   final state = 1

Since I want to sample on the S1 I set initial state to 2 (since I do SF with a triplet reference, the 1st excited state is my GS) and final state to 4 (3 is the M_S=0 triplet state and 4 the real S1) and I think this is where the problems arise because with a singlet reference it works.

Should I do the initcond sampling with a singlet reference? Since it is also a singlet optimized structure?

And will these problems also occur during the propagation?

Help would be much appreciated.

Thanks,

Adrian Müller

[Rafael Souza]

Hello,

Two possible problems are that ORCA 6 changed the output and that the ORCA interface particularly doesn't expect that initial state > final state. We started looking at both points to update the code.

Best regards,

Rafael