Hi,
I’m trying to do some NAC calculation for an Os complex with QChem 6.2 using the following input:
$molecule
2 1
C -0.162933 -0.877772 1.634890
C -1.279914 -0.044380 1.698640
C -1.292302 1.146981 0.978678
C -0.186153 1.488019 0.196878
C 0.904458 0.632107 0.160537
N 0.924497 -0.523076 0.871500
H 4.949754 0.034915 1.089247
H -2.130801 -0.320399 2.299048
H -2.152314 1.796633 1.023986
H -0.165430 2.401140 -0.375675
H 4.384686 -0.693381 -3.732217
C 4.861950 -0.093260 0.024406
C 5.730564 0.515461 -0.868752
C 5.559968 0.301361 -2.238747
C 4.524201 -0.517504 -2.678493
C 3.669290 -1.109099 -1.747905
N 3.844325 -0.882567 -0.402852
H 1.783490 0.852231 -0.420475
H 6.525546 1.140329 -0.495050
H 6.224711 0.762390 -2.952476
C 2.970574 -0.228836 3.447233
C 3.593219 0.120770 4.625003
C 4.725236 -0.623331 5.042983
C 5.174382 -1.676165 4.276821
C 4.516181 -2.018633 3.069914
N 3.412717 -1.255604 2.667709
H 2.109541 0.305939 3.081076
H 3.218263 0.945791 5.208839
H 5.231761 -0.368269 5.961830
H 6.030559 -2.249364 4.595805
H 5.577262 -5.895846 -0.369493
C 4.871475 -3.096074 2.208378
C 5.952553 -3.977346 2.413397
N 9.497391 -7.724986 2.174459
C 5.388192 -5.138842 0.373554
C 4.346449 -4.264594 0.191175
N 4.058398 -3.267335 1.075063
H 3.701088 -4.335779 -0.669291
H 6.556087 -3.858388 3.299131
H 10.441296 -6.173091 3.160170
C 2.548001 -1.985093 -2.083033
C 2.172655 -2.339961 -3.379052
C 1.066000 -3.161121 -3.575115
C 0.342107 -3.613656 -2.469229
C 0.748904 -3.239921 -1.197427
N 1.836016 -2.451544 -1.002833
H 0.229710 -3.566926 -0.312859
H 2.734292 -1.979662 -4.224995
H 0.770948 -3.440434 -4.574546
H -0.522428 -4.246723 -2.587073
H 0.644953 -5.563650 3.983677
C -0.038747 -2.162086 2.323666
C -1.010414 -2.717548 3.156466
C -0.776414 -3.949646 3.760479
C 0.431719 -4.610736 3.526957
C 1.374267 -4.023085 2.696621
N 1.143109 -2.827473 2.098558
H 2.323574 -4.483787 2.484912
H -1.936505 -2.196691 3.334753
H -1.523270 -4.384969 4.405884
Os 2.529606 -1.864626 0.878940
H 6.228469 -9.796706 1.329525
H 6.233625 -12.125843 0.468507
C 7.144654 -10.242853 0.973324
C 7.149617 -11.553766 0.497403
C 8.353898 -12.116037 0.071514
C 9.510470 -11.338802 0.143508
N 9.517991 -10.068657 0.600967
H 10.465872 -11.731860 -0.174585
H 6.450836 -7.601179 0.730392
H 8.398951 -13.127789 -0.302717
C 8.385661 -8.119255 1.501648
C 8.345632 -9.519650 1.010438
C 9.540539 -6.454580 2.633253
C 8.511733 -5.537232 2.450957
C 7.354088 -5.930726 1.755452
C 7.313150 -7.250443 1.275445
H 8.625301 -4.529047 2.819294
C 6.232036 -5.002688 1.523898
$end
$rem
METHOD B3LYP
BASIS = def2-TZVP
SCF_CONVERGENCE = 6
SYM_IGNORE = true
SOLVENT_METHOD pcm
MEM_TOTAL 200000
MEM_STATIC 1000
SET_ITER 300
MAX_SCF_CYCLES 200
MAX_CIS_CYCLES 200
GUI = 2
CIS_N_ROOTS = 10
CALC_NAC = true
CIS_DER_NUMSTATE = 5
REL_X2C = 1
$end
$derivative_coupling
NACME for IC between GS and ESs
0 1 2 3 4
$end
$pcm
Theory CPCM
Method SWIG
Solver Inversion
Radii Read
SurfaceType VDW_SAS
SASradius 1.3
HeavyPoints 110
$end
$solvent
Dielectric 36.7630
OpticalDielectric 1.8069
$end
$van_der_waals
1
76 2.40
$end
The software crashes while reading the input stating that in order to simplify the problem for CALC_NAC I should include at least one of the rem variables set_triplets/set_singlets false.
The problem is that when I do that QChem still crashes while reading the input saying that the rem variable (either “set_triplets = false” or “set_singlets = false”) is not correct, and suggest to make sure that it is legal and the spelling is correct.
I looked up for that variable in the manual but apparently is not there.
Am I doing something wrong here?
Best,
Leonardo