Hi,
I am a new QChem user and I am using QChem 5.4 to compute excited states of an open shell system using TD-DFT.
I am facing few issues due to QChem randomly aborting without any explicit error message.
The following is the input file that I am using:
"$molecule
1 2
Fe 0.85765499690809 5.84486188593330 9.80779695138497
N 3.37766610488645 4.46231262779497 10.37972775042476
N 3.30438506334604 4.73297366817512 8.23745685763065
N -0.56650501101824 3.58575944307604 11.43599308415345
N 1.51317842633565 3.86849934652993 11.95746752469392
N 2.65497380146161 6.03555981656861 12.18938783040008
N 1.74077513105160 7.97253231065819 11.89734610150523
C 4.10637582036955 2.44267249684139 12.96108620636726
H 3.29918433839942 1.82678159007433 12.58170253644286
C 4.07732357454341 3.83160633326596 12.76437577959528
C 0.54329433892223 4.29664268838383 11.11279069555879
C 1.83468386732130 6.72838304023850 11.36142763728778
C 4.48372407237940 4.06696552365724 8.51501696394748
H 5.17366213121274 3.77818368143032 7.74018725908446
C 2.62270629096449 4.98134759159911 9.38491174009016
C 6.27237482604986 3.92682623798256 13.83861066938144
H 7.12390837183097 4.51676463645511 14.16014015583139
C 5.20404014025043 4.54750440607471 13.19632003664982
H 5.27233093934609 5.61232129077263 13.00594932473295
C -0.30769462384421 2.75130382577036 12.50518190893631
H -1.06174064870868 2.10767933759428 12.92570913640153
C 5.16796771129012 1.80923759220848 13.60226315208484
H 5.15063504449411 0.73322169685140 13.73796423849384
C 1.00922991329186 9.10099576079398 11.34012283796301
H 0.51011659972377 8.77325158557209 10.43390846540519
H 0.27063928173222 9.45623587181180 12.05974581972226
H 1.70316453730426 9.90921014712331 11.10466221960912
C 0.99544291782402 2.94011694945383 12.83524881596451
H 1.57452656865483 2.49658256861049 13.62481227156574
C 4.52444560362943 3.89811277300130 9.86072574648058
H 5.26737873605908 3.42644635784244 10.47937060470780
C 3.02373083668401 6.82666854925167 13.26109071946610
H 3.63595076979174 6.46770504497603 14.06835861671851
C 2.46322708758544 8.04614058160777 13.07568833195789
H 2.51110842651362 8.94799432105845 13.66223479536240
C 2.88416389970133 5.08710715098333 6.88891760128461
H 1.93464130268280 5.60849597933397 6.94889547139380
H 2.76963792204817 4.18316034449893 6.28955144336766
H 3.63083136533566 5.73463458020935 6.42806032476040
C -1.85993995878052 3.65864812178874 10.77087097258982
H -2.62148919737756 3.99816681812314 11.47388307201583
H -1.77944940297992 4.35944996111920 9.94632482883975
H -2.12999092010489 2.67189969659366 10.39307358680806
C 6.25330743226439 2.55252271997366 14.05637387118082
H 7.08161974706133 2.06449149105611 14.55786046168541
B 2.93449398793973 4.53003938061650 11.88315488553251
N -1.66236767499486 7.22739137794060 9.23589972120795
N -1.58920984695971 6.95645737247723 11.37815543159556
N 2.28179494713700 8.10409620689366 8.17977280683494
N 0.20214456706151 7.82131387273459 7.65819632805559
N -0.93967219050864 5.65428203339255 7.42618601377251
N -0.02512312392805 3.71742199473050 7.71782431725011
C -2.39193664437502 9.24707576322246 6.65532484593229
H -1.58535942000317 9.86331011893101 7.03543317264928
C -2.36205074351781 7.85805562656983 6.85131348004497
C 1.17201282851586 7.39314116629795 8.50287516840847
C -0.11932757017490 4.96141414691051 8.25406506601535
C -2.76845696477635 7.62263336243869 11.10061222898242
H -3.45843521946601 7.91131518392128 11.87544706730581
C -0.90741707255880 6.70831563210161 10.23070893107869
C -4.55662466203449 7.76193874319747 5.77619527323548
H -5.40763542895409 7.17160994844402 5.45400575791864
C -3.48811101049235 7.14162836660203 6.41855214407614
H -3.55569115660301 6.07663029643272 6.60823919934222
C 2.02304390731017 8.93851888032441 7.11054998446713
H 2.77710039452801 9.58214674912260 6.69005226567926
C -3.45374103882823 9.88015208254474 6.01413773494993
H -3.43710000455284 10.95625756816903 5.87906763510980
C 0.70704668919162 2.58912741213440 8.27456376499319
H 1.20621893514267 2.91685967195599 9.18075858070179
H 1.44564613714049 2.23440359425149 7.55469036543272
H 0.01352041106189 1.78054293247447 8.50997552783401
C 0.71994914371123 8.74961820632832 6.78036150888961
H 0.14094123631725 9.19306202122124 5.99068937575465
C -2.80912383287320 7.79162708151601 9.75491695742473
H -3.55202621873467 8.26336273584637 9.13628778181042
C -1.30868508895647 4.86320179704661 6.35455589487087
H -1.92116501667552 5.22215801759484 5.54747817325010
C -0.74789003345844 3.64381579393745 6.53966186711113
H -0.79568508330733 2.74205091186346 5.95296351965923
C -1.16924804959390 6.60195278650913 12.72668762084997
H -0.21983997800646 6.08035384298268 12.66677469850773
H -1.05460632716130 7.50574089655907 13.32627000639324
H -1.91614169521414 5.95451295563637 13.18728708241275
C 3.57514704114351 8.03134657144642 8.84506425189604
H 4.33681865224376 7.69188168941808 8.14217192396274
H 3.49463387137489 7.33056772355243 9.66962741648354
H 3.84505048987037 9.01813350698010 9.22286294917773
C -4.53840661823213 9.13638239970090 5.55920542563089
H -5.36686180470840 9.62412670315899 5.05768088712423
B -1.21915589647714 7.15976543114950 7.73249154045499
$end
$rem
METHOD TPSSh
BASIS def2-TZVP
CIS_N_ROOTS 100
SYM_IGNORE true
SOLVENT_METHOD pcm
MEM_TOTAL 6000
$end
$pcm
Theory CPCM
Method SWIG
Solver Inversion
Radii Read
SurfaceType VDW_SAS
HeavyPoints 110
$end
$solvent
Dielectric 8.93
OpticalDielectric 2.0282
$end
$van_der_waals
1
26 2.40
$end
"
I lowered HeavyPoints and raised MEM_TOTAL because I was thinking the problem was due to insufficient memory, but none of them seem to solve it.
These are the last lines of the output file:
"Discretize the solute cavity surface with Lebedev spheres
Using 110 Lebedev grid points for each H atom
Using 110 Lebedev grid points for other atoms
User-defined atomic van der Waals radii will not be scaled
Remove points where switching function is < 1.0e-08
Keep 3987 surface tesserae and discard 6023 interior tesserae
Molecular Surface Area = 613.486 Angst**2
"
The same input without solvent behaves the same. I also tested it with a much smaller system (water) and without any solvent but nothing changes. The only difference is that the last lines of the output files show the allocated memory for the vacuo test and the distance matrix for the water test.
I assume there is something wrong with my input but I can’t figure it out.
Best,
Leonardo