Hello,

I would like to ask how to decompose the exciton state using the RAS-2SF method.

I watched the video [Webinar 59 Restricted Active Space CI family of methods in Q Chem].

It helps a lot in learning new method.

In video time 49:23, it elucidates the RASCI method can decompose the exciton states to LE, CR, and ME.

I wanted to try this RAS-2SF calculation to study the characters of exciton states.

I followed the Q-Chem manual to perform RAS-2SF calculation for tetracene dimer using quintet reference.

My input file is below.

However, I cannot find the decomposition percent of LE, CR, ME of exciton states in output file.

The video and the reference said the spin and charge cumulants are needed.

To include the spin and charge cumulants and obtain the decomposition percent of LE, CR, ME of exciton states,

- Do I need to include other options in the input file?

or - Do I need additional computational (calculation) coding (matlab, python, etc) after the RASCI calculation?

Or - Do I miss something important in output file?

I’m new to Q-Chem so it is difficult to me.

please help me.

Thanks a lot

Input file:

$molecule

0 5

C -0.5790000 -1.8650000 -4.7370000

C -1.2680000 -1.8240000 -3.5680000

C -0.5790000 -1.8320000 -2.3500000

C 0.5790000 -1.8320000 -2.3500000

C 1.2680000 -1.8240000 -3.5680000

C 0.5790000 -1.8650000 -4.7370000

C -1.2820000 -1.7900000 -1.1390000

C 1.2820000 -1.7900000 -1.1390000

C 0.8170000 -1.8500000 0.0000000

C -0.8170000 -1.8500000 0.0000000

C -1.2820000 -1.7900000 1.1390000

H -2.3550000 -1.7190000 1.2860000

C -0.5790000 -1.8320000 2.3500000

C 0.5790000 -1.8320000 2.3500000

C 1.2820000 -1.7900000 1.1390000

H -2.3550000 -1.7190000 -1.2860000

H -1.1090000 -1.8580000 -5.6670000

H -2.3370000 -1.7850000 -3.5780000

H 2.3370000 -1.7850000 -3.5780000

H 1.1090000 -1.8580000 -5.6670000

H 2.3550000 -1.7190000 -1.2860000

H 2.3550000 -1.7190000 1.2860000

C 1.2680000 -1.8240000 3.5680000

C 0.5790000 -1.8650000 4.7370000

C -0.5790000 -1.8650000 4.7370000

C -1.2680000 -1.8240000 3.5680000

H 2.3370000 -1.7850000 3.5780000

H 1.1090000 -1.8580000 5.6670000

H -1.1090000 -1.8580000 5.6670000

H -2.3370000 -1.7850000 3.5780000

C -0.5790000 1.8650000 -4.7370000

C -1.2680000 1.8240000 -3.5680000

C -0.5790000 1.8320000 -2.3500000

C 0.5790000 1.8320000 -2.3500000

C 1.2680000 1.8240000 -3.5680000

C 0.5790000 1.8650000 -4.7370000

C -1.2820000 1.7900000 -1.1390000

C 1.2820000 1.7900000 -1.1390000

C 0.8170000 1.8500000 0.0000000

C -0.8170000 1.8500000 0.0000000

C -1.2820000 1.7900000 1.1390000

H -2.3550000 1.7190000 1.2860000

C -0.5790000 1.8320000 2.3500000

C 0.5790000 1.8320000 2.3500000

C 1.2820000 1.7900000 1.1390000

H -2.3550000 1.7190000 -1.2860000

H -1.1090000 1.8580000 -5.6670000

H -2.3370000 1.7850000 -3.5780000

H 2.3370000 1.7850000 -3.5780000

H 1.1090000 1.8580000 -5.6670000

H 2.3550000 1.7190000 -1.2860000

H 2.3550000 1.7190000 1.2860000

C 1.2680000 1.8240000 3.5680000

C 0.5790000 1.8650000 4.7370000

C -0.5790000 1.8650000 4.7370000

C -1.2680000 1.8240000 3.5680000

H 2.3370000 1.7850000 3.5780000

H 1.1090000 1.8580000 5.6670000

H -1.1090000 1.8580000 5.6670000

H -2.3370000 1.7850000 3.5780000

$end

$rem

AUX_BASIS = rimp2-cc-PVDZ

BASIS = cc-pVDZ

CORRELATION = RASCI2

EXCHANGE = HF

GUI = 2

RAS_ACT_DIFF = 0

RAS_ACT_OCC = 2

RAS_ACT_VIR = 2

RAS_N_ROOTS = 8

SET_ITER = 25

UNRESTRICTED = 0

MAX_SCF_CYCLES = 10000

SYMMETRY = false

MEM_STATIC = 10000

$end