Hi,
I am running SOC calculation for unrestricted TDDFT and the job has been stuck at the very beginning of the SOC part for 2 days. These are the last lines printed in the output file:
"
SPIN-ORBIT COUPLING JOB BEGINS HERE
Calculating one electron integrals: Completed calculation of one electron integrals!
Calculating MF integrals:
"
By logging into the node, I see that the job is still running using 12 processors.
My system is quite large so I was just wondering if it’s normal that it takes a lot of time to compute this integrals or if maybe there is something wrong with my calculation.
This is my input:
$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 = 10
CALC_SOC = 2
CIS_SINGLETS = true
CIS_TRIPLETS = true
SCF_CONVERGENCE = 6
SYM_IGNORE = true
SOLVENT_METHOD pcm
MEM_TOTAL 200000
SET_ITER 300
MAX_SCF_CYCLES 200
MAX_CIS_CYCLES 200
$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
I’m trying QChem 6.4 and 6.2.2, and there is no difference. Something maybe not relevant, I am using CALC_SOC = 2 because when I used CALC_SOC = true I got the following message:
"
SPIN-ORBIT COUPLING JOB BEGINS HERE
Q-Chem warning in module anlman/spin_orbit_couple.C, line 321:
Spin-orbit coupling calculations are implemented for
restricted, unrestricted CIS/TDDFT, and SF TDDFT
using Wigner-Eckart theorem: Try CALC_SOC = 2.
"
Best,
Leonardo