Hello all,
Is there a way to do a force calculation on different excited states within the same job? If I choose the JOBTYPE to be FORCE I have to select one state. For example with NAC’s and other interstate properties it is possible to use the $trans_prop section like this and manually select for which combinations of states I want these properties:
$trans_prop
state_list
ee_singlets 0 0
ee_triplets 0 0
end_list
state_pair_list
1 1
2 2
end_pairs
calc nac
$end
Is there something analogous for a one state property/gradient calculation? Of course I can do multiple jobs, but the main question is whether or not this would be possible in one job.
Maybe someone else knows a secret but I don’t think this is possible. It’s different from transition properties and NACs, which are fundamental two-state quantities.
1 Like
Thank you very much!
I noticed that when doing an EOM-CCSD NAC calculation, the one state gradients are also outputted. But when I do TDDFT with the input below I only get the CIS Force Matrix Element, which I believe is a two state property. Is this a print issue and is there a way to add something to the input below to also make it print the one state gradients, just like in EOM-CCSD?
IN:
$rem
METHOD B3LYP
CIS_SINGLETS TRUE
CIS_TRIPLETS FALSE
CALC_NAC TRUE
CIS_N_ROOTS 4
BASIS cc-pVDZ
SYM_IGNORE TRUE
CIS_DER_NUMSTATE 4
$end
$derivative_coupling
comment
1 2 3 4
$end
OUT:
CIS Force Matrix Element
Atom X Y Z
1 -0.027192 -0.000000 0.000000
2 0.014890 -0.007888 0.000000
3 -0.014890 -0.007888 -0.000000
4 0.027192 0.000000 0.000000
5 -0.014890 0.007888 0.000000
6 0.014890 0.007888 -0.000000
7 -0.000071 0.000013 0.000000
8 0.000071 0.000013 -0.000000
9 0.000071 -0.000013 0.000000
10 -0.000071 -0.000013 -0.000000
Thanks again!
No. The force means the gradient (or perhaps minus the gradient) on a single adiabatic (Born-Oppenheimer) electronic state.