Hi,
I’m trying to do some SA-SF-TDDFT calculation with QChem 7 but the job aborts without giving any specific error message, just the following:
"
Q-Chem fatal error occurred in module forms2/ShlPairs.C, line 54:
In ~ShlPairs: s2Ints != 0.
"
This is my input:
$molecule
1 4
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
UNRESTRICTED FALSE
METHOD = TPSSh
BASIS = def2-TZVP
CIS_N_ROOTS = 100
SCF_CONVERGENCE = 6
SCF_ALGORITHM ROBUST_STABLE
GEN_SCFMAN TRUE
SYM_IGNORE = true
SOLVENT_METHOD pcm
MEM_TOTAL 200000
SET_ITER 300
MAX_SCF_CYCLES 200
MAX_CIS_CYCLES 200
SASF_CIS 1
$end
$pcm
Theory CPCM
Method SWIG
Solver Inversion
Radii Read
SurfaceType VDW_SAS
SASradius 1.3
HeavyPoints 110
$end
$solvent
Dielectric 9.08
OpticalDielectric 2.0282
$end
$van_der_waals
1
26 2.40
$end
Is this a memory issue or is there something wrong?
Also, I tried to use the same input but for MRSF but QChem signals that it’s only available for triplet reference. Any chance that it will be implemented for other multiplicites as well?
Best,
Leonardo