Hi everyone,I am performing a vertical electron transfer calculation using SS-PCM (rf_ptss_save/read) in a two-step procedure:
-
First job: TDDFT (CAM-B3LYP) single-point calculation with CPCM, saving the non-equilibrium solvent polarization using
rf_ptss_save = true. -
Second job: Product-state single-point calculation using CDFT (with charge constraints), where I read the solvent polarization using
rf_ptss_read = trueandSCF_GUESS = READ.
With the current approach, I am able to obtain results. However, I would like to set up the second step using the FRAGMO method instead of CDFT, because in the CDFT calculation I observe self-interaction contributions that may be affecting the energetics. But with FRAGMO method I am getting error. Can someone help me with this? I am sharing my input file:
$molecule
0 1
H -2.3947597 -2.6409220 -0.2454001
C -3.0518069 -1.7876196 -0.1277040
C -2.5125863 -0.4667684 -0.1623793
C -3.4659280 0.5866937 -0.0228681
H -3.1378048 1.6191429 -0.0553140
C -4.8162386 0.3352052 0.1475658
H -5.4984939 1.1751432 0.2496615
C -5.3112673 -0.9697263 0.1886599
H -6.3705717 -1.1609066 0.3223051
C -4.4032394 -2.0228000 0.0428483
H -4.7605915 -3.0491406 0.0605752
C -1.1053100 -0.2148207 -0.2990558
C -0.5567698 1.1104637 -0.3888651
C 0.7860462 1.3486905 -0.4907584
C 1.7545655 0.2955413 -0.5189614
C 1.2112801 -1.0264213 -0.4933254
C -0.1296088 -1.2684151 -0.3778886
C 3.1795211 0.5520356 -0.6221959
C 3.7294912 1.8318580 -0.3632027
C 5.0893338 2.0753459 -0.4635083
C 5.9749575 1.0595061 -0.8232920
C 5.4595600 -0.2102991 -1.0825247
C 4.1004707 -0.4610785 -0.9865479
H -1.2215805 1.9668608 -0.3977569
H 1.1162003 2.3785291 -0.5786257
H 1.8812596 -1.8793355 -0.5183401
H -0.4526656 -2.3026609 -0.3423568
H 3.0794702 2.6419450 -0.0522110
H 5.4662808 3.0716106 -0.2494934
H 7.0398354 1.2526379 -0.8999823
H 6.1274663 -1.0166352 -1.3726637
H 3.7401883 -1.4559559 -1.2228686
N -0.5493130 -0.1222658 2.7468223
C 0.8886422 -0.1638791 2.7153696
C 1.5679838 0.5397708 3.8926644
C -1.2936050 -1.3517403 2.9464583
C -1.0600668 -1.9865012 4.3205058
C -1.2451067 1.1436980 2.8729565
C -1.7697236 1.4268815 4.2829139
H 1.2162543 0.3025379 1.7719636
H 1.1884373 -1.2109927 2.6697941
H 1.3265395 1.6039954 3.9253812
H 2.6490548 0.4443409 3.7727555
H 1.2827434 0.0846894 4.8435882
H -0.9864791 -2.0489919 2.1634966
H -2.3500338 -1.1294744 2.7960813
H -0.0076690 -2.2375020 4.4696957
H -1.6390550 -2.9106524 4.3777440
H -1.3806515 -1.3285182 5.1297210
H -2.0887181 1.1132129 2.1758088
H -0.5662601 1.9305654 2.5446317
H -2.5062600 0.6828014 4.5932736
H -2.2605376 2.4025735 4.2764386
H -0.9624457 1.4507261 5.0172042
$end
$rem
JOB_TYPE = SP
METHOD = CAMB3LYP
BASIS = 6-31G(d,p)
DFT_D = D3
CIS_N_ROOTS = 3
CIS_SINGLETS = TRUE
CIS_TRIPLETS = FALSE
RPA = TRUE
CIS_STATE_DERIV = 1
SOLVENT_METHOD = PCM
SCF_CONVERGENCE = 8
$end
$pcm
theory iefpcm
rf_ptss_save true
$end
$solvent
Dielectric 37.5
OpticalDielectric 1.8068
$end
@@@
$molecule
0 1
– OPP
-1 2
H -2.3947597 -2.6409220 -0.2454001
C -3.0518069 -1.7876196 -0.1277040
C -2.5125863 -0.4667684 -0.1623793
C -3.4659280 0.5866937 -0.0228681
H -3.1378048 1.6191429 -0.0553140
C -4.8162386 0.3352052 0.1475658
H -5.4984939 1.1751432 0.2496615
C -5.3112673 -0.9697263 0.1886599
H -6.3705717 -1.1609066 0.3223051
C -4.4032394 -2.0228000 0.0428483
H -4.7605915 -3.0491406 0.0605752
C -1.1053100 -0.2148207 -0.2990558
C -0.5567698 1.1104637 -0.3888651
C 0.7860462 1.3486905 -0.4907584
C 1.7545655 0.2955413 -0.5189614
C 1.2112801 -1.0264213 -0.4933254
C -0.1296088 -1.2684151 -0.3778886
C 3.1795211 0.5520356 -0.6221959
C 3.7294912 1.8318580 -0.3632027
C 5.0893338 2.0753459 -0.4635083
C 5.9749575 1.0595061 -0.8232920
C 5.4595600 -0.2102991 -1.0825247
C 4.1004707 -0.4610785 -0.9865479
H -1.2215805 1.9668608 -0.3977569
H 1.1162003 2.3785291 -0.5786257
H 1.8812596 -1.8793355 -0.5183401
H -0.4526656 -2.3026609 -0.3423568
H 3.0794702 2.6419450 -0.0522110
H 5.4662808 3.0716106 -0.2494934
H 7.0398354 1.2526379 -0.8999823
H 6.1274663 -1.0166352 -1.3726637
H 3.7401883 -1.4559559 -1.2228686
– TEA
1 2
N -0.5493130 -0.1222658 2.7468223
C 0.8886422 -0.1638791 2.7153696
C 1.5679838 0.5397708 3.8926644
C -1.2936050 -1.3517403 2.9464583
C -1.0600668 -1.9865012 4.3205058
C -1.2451067 1.1436980 2.8729565
C -1.7697236 1.4268815 4.2829139
H 1.2162543 0.3025379 1.7719636
H 1.1884373 -1.2109927 2.6697941
H 1.3265395 1.6039954 3.9253812
H 2.6490548 0.4443409 3.7727555
H 1.2827434 0.0846894 4.8435882
H -0.9864791 -2.0489919 2.1634966
H -2.3500338 -1.1294744 2.7960813
H -0.0076690 -2.2375020 4.4696957
H -1.6390550 -2.9106524 4.3777440
H -1.3806515 -1.3285182 5.1297210
H -2.0887181 1.1132129 2.1758088
H -0.5662601 1.9305654 2.5446317
H -2.5062600 0.6828014 4.5932736
H -2.2605376 2.4025735 4.2764386
H -0.9624457 1.4507261 5.0172042
$end
$rem
BASIS = 6-31G(d,p)
GUI = 2
JOB_TYPE = SP
METHOD = CAMB3LYP
SCF_CONVERGENCE = 8
SOLVENT_METHOD = PCM
SCF_GUESS = FRAGMO
SCF_PRINT_FRGM = TRUE
DFT_D = D3
MEM_TOTAL = 248000
MEM_STATIC = 4000
$end
$pcm
theory iefpcm
rf_ptss_read true
$end
$solvent
Dielectric 37.5
OpticalDielectric 1.8068
$end