Dear All, I am trying to use sRSH functional for my calculations in solid phase, but am unable to find any specific example/keywords related to it in the QChem manual. I have already optimally-tuned the molecule in the gas phase but am unsure about how to proceed from here to get the excited state values in the solid state. Any hint would be helpful. Thank you

There is a section in the manual on this. I attach a screenshot from the latest version.

Also discussed in this paper of mine (which is what led me to write the clarifying paper in the manual), see Section 2.2:

https://pubs.acs.org/doi/10.1021/acs.jpcc.0c07932

Lastly, there is a sample job with some extensive comments, which ships with Q-Chem. It is called srsh_pcm.in

Thank you so much for your reply. Could you if possible send me this sample job that you have mentioned. It will be a great help.

Here it is. If you find where Q-Chem is installed on your system (call it $QC), there should be a directory $QC/samples that contains a large number of sample jobs, divided into sub-directories. Searching through these for certain keywords can be a good way to see how something is used.

```
$comment
Screened RSH (SRSH) sample on pyridine, using PCM
Whereas for LRC versions of RSH, the coefficient of long-range HFX is set to 1.0,
in SRSH it is set to 1/eps where eps is the dielectric constant.
E_{XC}^{SRSH}= \alpha E_{F_x}^{SR}+(1-\alpha) E_{DF_x}^{SR}+ 1/\epsilon E_{F_x}^{LR}+(1-1/\epsilon )E_{DF_x}^{LR}+E_{DF_C}
Define E_{DF_x}^{LR} \equiv E_{DF_x} - E_{DF_x}^{SR}
E_{XC}^{SRSH}= \alpha E_{F_x}^{SR} + 1/\epsilon E_{F_x}^{LR} + \beta E_{DF_x}^{SR} + (1-1/\epsilon)E_{DF_x}+ E_{DF_C}
$end
$rem
Exchange gen
Basis 6-311+G(d,p)
Lrc_DFT true
Omega 255
Omega2 255
HF_LR 83 ! a+b = 1/e (*1000)
HF_SR 200
SRC_DFT 2
solvent_method pcm
$end
$xc_functional
C PBE 1.0
X PBE 0.92 ! 1-(a+b)=1-1/e
X HF 0.2 ! a
X wPBE -0.117 ! b
$end
$pcm
Theory CPCM
Method SWIG
Solver Inversion
HeavyPoints 194
HPoints 194
Radii Bondi
vdwScale 1.2
$end
$solvent
Dielectric 12.03
$end
$molecule
0 1
N -0.0107200000 -0.0024600000 1.6599200000
C 0.0000000000 0.0000000000 -1.3825300000
C 0.0000000000 1.1395800000 0.7203900000
C 0.0000000000 -1.1395800000 0.7203900000
C 0.0000000000 -1.1955500000 -0.6713100000
C 0.0000000000 1.1955500000 -0.6713100000
H 0.0000000000 0.0000000000 -2.4676700000
H -0.0012000000 1.9636800000 1.3184400000
H 0.0190700000 -2.1779600000 1.3120800000
H 0.0000000000 -2.1535800000 -1.1794500000
H 0.0000000000 2.1535800000 -1.1794500000
$end
```

Thank you. It helped a lot.