Hello, I have a question regarding CDFT-CI. I need to calculate the coupling value between two diabatic states in a molecule AB* that exhibits charge transfer under certain external stimuli (i.e. changes in the polarity of the solvent), that cause an unpaired electron to go from subunit B to subunit A : AB* → [A+*B-] . My input looks like this:
$molecule
0 2
A
B
$end
$rem
GUI 2
METHOD B3LYP
BASIS def2-tzvp
MAX_SCF_CYCLES 300
becke_shift unshifted
cdftci = true
cdft_print = true
cdftci_print = 1
$end
!unit A : from atom 1 to atom 13, unit B: from atom 14 to atom 50
$cdft
0
1 1 13
0
1 1 13 s
---
-1
1 1 13
1
1 1 13 s
$end
but when I try to run the code I end up with the error
"
Bailing from block 0
Q-Chem fatal error occurred in module liblas/Fock2MOBlockCDFTCI.C, line 106:
Invalid charge/spin combination in CDFT-CI block
"
I tried a lot of different possibilities, but the only working ones were of the type
$cdft
0
1 1 13 s
1
1 14 50 s
---
1
1 1 13 s
0
1 14 50 s
$end
but this isn’t enough to have the CT I need. Note that I didn’t have any problems performing a CDFT optimization under similar conditions
Thank you in advance for your attention,
LS
can you please provide a complete input file?
For sure, here you have the complete input:
$molecule
0 2
H 11.8049784015 0.0579990310 -1.7495017840
H 10.3708062555 1.8136524306 -2.9496524800
C 10.0564707912 1.2463951564 -2.0863184691
C 10.8010607040 0.3343666756 -1.4636950342
S 10.1240892235 -0.4407381708 -0.0497499487
S 8.4698687716 1.5851657816 -1.4332440328
C 8.5277317765 0.2887301047 -0.2374330122
C 7.4491739466 -0.1035618152 0.4631320330
S 7.4905242900 -1.4099710661 1.6465057478
S 5.8616375671 0.6398508385 0.2820813667
C 4.9909898767 -0.6659491018 1.1051159496
C 5.7701872735 -1.5737876130 1.7289350996
H 5.3746160909 -2.3984396153 2.3045243498
C 3.5575161301 -0.6973480089 1.1059687088
H 3.1242322858 -1.5039403322 1.6866023760
C 2.7577642186 0.1655867250 0.4478911589
H 3.2165502081 0.9539989462 -0.1396434086
C 1.3106438970 0.1354972169 0.4092639907
H 1.0020633935 -1.5186409220 1.7692420681
C 0.5386997161 -0.7995265645 1.1111175554
H 1.1900177957 1.7997190497 -0.9480862045
C 0.6317817645 1.0681327010 -0.3809475839
C -0.7417416826 1.0473985280 -0.4881443432
Cl -1.4409623716 2.1878435356 -1.6037604594
C -1.5472024418 0.0976802226 0.1772673586
C -0.8304587827 -0.8081190491 0.9964310687
Cl -1.6822546797 -1.9479815722 2.0038270892
C -2.9821514072 0.0322053161 0.0130476267
Cl -1.8146815439 -1.8133080966 -2.1688540792
C -3.1649263924 -2.1905135426 -1.1398969824
C -3.6350653875 -1.2556638818 -0.1965330139
C -3.7782983680 -3.4097676430 -1.3605468663
H -3.3905360006 -4.0860570762 -2.1065454609
C -4.9098684869 -3.7323273929 -0.6305727242
Cl -5.6969300564 -5.2565853413 -0.8997441684
C -5.4228938659 -2.8566070436 0.3109544429
H -6.2935691051 -3.1166238185 0.8927898206
C -4.7849146264 -1.6469159455 0.5152136020
Cl -5.4259463902 -0.6452415451 1.7841014435
Cl -4.9466478655 0.4947404397 -2.3291196307
C -4.7555284569 1.5315889571 -0.9461532038
C -3.7899303507 1.2462340994 0.0374326266
C -3.6683894346 2.2071371128 1.0589366511
Cl -2.5785970464 1.9514291929 2.3894735425
C -4.4397068383 3.3535694663 1.1089471045
H -4.3218467578 4.0528590077 1.9222570922
C -5.3768693319 3.5732441090 0.1135321885
Cl -6.3600421145 5.0039501775 0.1640795460
C -5.5428574024 2.6678618806 -0.9205050001
H -6.2594760782 2.8509157149 -1.7061779091
$end
$rem
GUI 2
METHOD B3LYP
BASIS def2-tzvp
MAX_SCF_CYCLES 300
becke_shift unshifted
cdftci = true
cdftci_print = 1
$end
$cdft
0
1 1 13
0
1 1 13 s
---
-1
1 1 13
1
1 1 13 s
$end
LS
hey again, I am still looking for a solution. I obtained some results with the keyword “CDFTCI_SKIP_PROMOLECULES true”, but I think I am in a situation where promolecule calculation could be useful…