Dear Q-CHEM users,
I am trying to perform an AIFDEM calculation on a Pt-based dimer and compute the couplings between singlets, triplets, and charge transfer (CT) states. The two Pt-based monomers are closed shell with charge +1 each. The computation crashes when the program computes the CT states. I realized that when the program generates the input files for the cation (anion) CT states, it uses charge +1 (-1) and multiplicity 2. But this will be true for a neutral system. How can I use the AIFDEM module for a charged system? Can you help me please?
Thank you,
Spyroulla Mavrommati
University of Cyprus
can you please post an input file that exhibits the problem?
Yes of course!
$molecule
2 1
–monomer 1
1 1
Pt -0.45046283 0.50598505 0.82454170
H -0.51687379 6.28154026 0.97161498
C -0.50403506 5.19677178 0.94449468
C -1.56232556 4.48982739 1.51866507
H -2.37800227 5.03852654 1.98163905
C -1.54787512 3.09222030 1.48364703
C -0.47170084 2.45206525 0.87571008
C 0.58871100 3.14695123 0.30110296
C 0.57008413 4.54448038 0.33598936
H 1.37190102 5.13477484 -0.09915188
C 1.59996958 2.25894673 -0.27173274
N 1.31986760 0.92228168 -0.14470572
C 2.17703522 0.01430709 -0.62867633
H 1.89507782 -1.02238301 -0.49545883
C 3.35690372 0.36770515 -1.26258128
H 4.01880180 -0.40515309 -1.63623297
C 3.65781763 1.71879549 -1.40148186
H 4.57308123 2.03366918 -1.89291493
C 2.77207500 2.66398760 -0.90298274
H 2.98253254 3.72347531 -0.99779572
N -2.22804619 0.83116912 1.81387619
C -3.06410757 -0.11951664 2.25057580
H -2.75968648 -1.14139822 2.06320395
C -4.25003860 0.17414750 2.90326321
H -4.89385646 -0.63167579 3.23672781
C -4.58106574 1.50917783 3.11184607
H -5.50225682 1.77757750 3.61952038
C -3.71802927 2.49835507 2.66156035
H -3.95248201 3.54653738 2.81040648
C -2.53798212 2.15292332 2.00985891
C -0.43035010 -1.51396994 0.77026664
N -0.41431950 -2.68288841 0.74601432
H -0.33403592 -7.89489560 0.63103328
C -0.35080452 -6.80970095 0.65547958
C 0.80186476 -6.09441875 0.34666120
H 1.71440343 -6.62077889 0.08282927
C 0.80743263 -4.70264217 0.36815493
C 2.03311423 -3.91230835 0.02380282
C -0.39345311 -4.06174808 0.71681250
C -1.57367487 -4.75445923 1.03574194
C -2.82357665 -4.01873076 1.41277298
C -1.52491534 -6.14498523 0.99512598
H -2.42062593 -6.71060703 1.23420206
H 1.88745946 -3.35117168 -0.90840670
H 2.89234151 -4.57175107 -0.11802722
H 2.28489693 -3.19389196 0.81302484
H -2.69509757 -3.49202415 2.36725204
H -3.09932197 -3.27714864 0.65354681
H -3.66097898 -4.71078267 1.52713032
–monomer 2
1 1
Pt 1.30484031 0.47961243 3.85244780
H 1.23842936 6.25516764 3.99952108
C 1.25126808 5.17039916 3.97240078
C 0.19297759 4.46345477 4.54657117
H -0.62269912 5.01215392 5.00954515
C 0.20742803 3.06584768 4.51155313
C 1.28360231 2.42569263 3.90361618
C 2.34401415 3.12057861 3.32900906
C 2.32538728 4.51810776 3.36389546
H 3.12720417 5.10840222 2.92875421
C 3.35527272 2.23257411 2.75617336
N 3.07517075 0.89590906 2.88320038
C 3.93233837 -0.01206552 2.39922976
H 3.65038097 -1.04875563 2.53244727
C 5.11220687 0.34133253 1.76532482
H 5.77410495 -0.43152571 1.39167313
C 5.41312078 1.69242288 1.62642424
H 6.32838438 2.00729656 1.13499117
C 4.52737815 2.63761498 2.12492336
H 4.73783569 3.69710269 2.03011037
N -0.47274304 0.80479650 4.84178229
C -1.30880442 -0.14588926 5.27848190
H -1.00438334 -1.16777084 5.09111005
C -2.49473545 0.14777488 5.93116931
H -3.13855332 -0.65804841 6.26463391
C -2.82576259 1.48280521 6.13975216
H -3.74695368 1.75120488 6.64742648
C -1.96272612 2.47198245 5.68946645
H -2.19717886 3.52016476 5.83831257
C -0.78267898 2.12655070 5.03776501
C 1.32495305 -1.54034256 3.79817274
N 1.34098365 -2.70926102 3.77392041
H 1.42126723 -7.92126822 3.65893938
C 1.40449863 -6.83607357 3.68338568
C 2.55716790 -6.12079137 3.37456730
H 3.46970657 -6.64715151 3.11073537
C 2.56273578 -4.72901479 3.39606103
C 3.78841738 -3.93868097 3.05170892
C 1.36185004 -4.08812070 3.74471860
C 0.18162827 -4.78083185 4.06364804
C -1.06827350 -4.04510338 4.44067908
C 0.23038781 -6.17135785 4.02303208
H -0.66532278 -6.73697965 4.26210816
H 3.64276261 -3.37754430 2.11949940
H 4.64764466 -4.59812368 2.90987888
H 4.04020008 -3.22026457 3.84093093
H -0.93979442 -3.51839676 5.39515814
H -1.34401882 -3.30352126 3.68145291
H -1.90567583 -4.73715529 4.55503642
$end
$rem
BASIS def2-SVP
ECP def2-ECP
EXCHANGE HF
CIS_N_ROOTS 8
CIS_SINGLETS FALSE
CIS_TRIPLETS TRUE
MAX_SCF_CYCLES 500
SYMMETRY FALSE
XPOL TRUE
AIFDEM TRUE
AIFDEM_EMBED_RANGE 0
AIFDEM_NTOTHRESH 90
AIFDEM_CTSTATES TRUE
NTO_PAIRS 2
$end
$xpol
embed charges
charges CHELPG
$end
Thank you!
It’s possible that we only implemented CT states for the case of a charge-neutral monomer. Another concern is that my attempt to run this job leads to qualitatively different XPol monomer energies as compared to when I run the isolated monomer at the corresponding level of theory, HF/def2-SVP. I suggest you contact Q-Chem support.
Thank you very much for your response!