$rem
METHOD TPSS
MEM_TOTAL 20000
JOBTYPE opt
BASIS def2-svp
SCF_ALGORITHM = ROBUST
XC_GRID 3 SG-3
DFT_D D4
SOLVENT_METHOD smd
CDFT true
CDFT_POP fbh
NO_REORIENT true
POINT_GROUP_SYMMETRY false
INTEGRAL_SYMMETRY false
PRINT_ORBITALS TRUE
MOLDEN_FORMAT TRUE
IQMOL_FCHK TRUE
$end
$smx
solvent THF
$end
$cdft
-1.0
1 1 39
$end
Hello, all,
I have been trying to get started with some CDFT calculations which QChem seems uniquely well suited for. Whenever running test jobs with this $rem block, I get the following line, e.g. in the DFT gradient section of the output and elsewhere:
import_xcfunc: Unrecognized exchange functional code (1)
Does this mean anything? Is it a problem?
Due to the use of CDFT, I cannot properly diagnose this without a complete input file (including $molecule section). It’s also helpful if you can determine what is the precise nature of the conflict - is it CDFT? Solvent model? SCF algorithm?
1 Like
Sure, I can provide that. Looking back through the test files it started to appear on introduction of the SMD solvent and dispersion model. I can try to isolate it to one of those two - they were reintroduced because the CDFT SCF convergence exploded after the first CDFT geometry reoptimization step (geometry was originally optimized with solvent and Grimme D4).
$molecule
1 2
--
1 1
Co 16.240914697 3.142177914 5.993845234
N 11.504368218 2.076154490 5.185685930
C 11.780019504 3.207427440 6.071711821
C 14.753240023 1.823781405 5.438947488
H 14.416307142 1.001856148 6.052798880
C 15.855915995 1.781121805 4.533637173
H 16.475446059 0.917752621 4.333991602
C 10.727884414 3.801610253 6.772742443
H 9.725098018 3.398281451 6.681834613
C 14.242075050 3.161349649 5.459217298
C 15.032028342 3.929246539 4.522430510
H 14.895700114 4.982395240 4.317808956
C 11.500049997 0.788005375 5.940919053
H 11.440945780 -0.035787159 5.225538540
H 10.635653075 0.754486126 6.613286047
H 12.413898328 0.703531032 6.527252079
C 13.088530128 3.714730698 6.199784728
C 10.213497884 2.208857181 4.450074213
H 10.194612585 1.438139941 3.675422659
H 10.161753702 3.195126937 3.987505778
H 9.355366699 2.061182485 5.111742183
C 13.278198098 4.852887446 7.000283241
H 14.278462160 5.264940140 7.079033461
C 10.944515626 4.913372702 7.581747079
H 10.112677078 5.358674242 8.119492283
C 15.995366878 3.072512139 3.931577034
H 16.748085458 3.360431457 3.210501204
C 12.226896274 5.450290891 7.685698410
H 12.410209415 6.326321159 8.300939509
C 17.101969832 2.419034819 7.733874284
H 16.870873111 1.461273765 8.180168223
C 18.087595879 2.659587165 6.718347633
H 18.735887886 1.913833835 6.277526805
C 16.431135138 3.647225145 7.982272933
H 15.601108636 3.793012370 8.660243815
C 18.065020469 4.052356579 6.385458755
H 18.683217080 4.539388077 5.643549963
C 17.021498057 4.657323120 7.142661779
H 16.717668684 5.694420030 7.091558778
--
0 2
C 12.702492193 3.779716508 2.280032111
C 13.376371173 2.441313546 2.326129267
C 14.301379427 2.000916673 1.310728787
C 14.673462068 2.830764998 0.224696970
C 14.855064988 0.696434631 1.375842894
O 13.029853881 1.574541119 3.234286231
H 12.387781108 1.929485167 4.134456423
H 11.803979634 3.716265555 1.647602843
H 13.346398030 4.553023613 1.857074073
H 12.385628066 4.095344693 3.276159118
C 15.570259997 2.380439255 -0.735401820
C 15.752355004 0.258990917 0.413120842
C 16.121129451 1.096058124 -0.648426819
H 14.569273689 0.046284723 2.195511206
H 16.169851979 -0.742245233 0.482658930
H 15.843463383 3.032894756 -1.560481316
H 16.823161061 0.749564433 -1.401424826
H 14.258863359 3.829743867 0.136202665
$end
$rem
METHOD TPSS
MEM_TOTAL 20000
JOBTYPE opt
BASIS def2-svp
SCF_ALGORITHM = ROBUST
XC_GRID 2 SG-2
DFT_D D4
SOLVENT_METHOD smd
CDFT true
CDFT_POP fbh
CDFT_THRESH 7
NO_REORIENT true
POINT_GROUP_SYMMETRY false
INTEGRAL_SYMMETRY false
PRINT_ORBITALS TRUE
MOLDEN_FORMAT TRUE
IQMOL_FCHK TRUE
$end
$smx
solvent THF
$end
$cdft
-1.0
1 1 39
$end
Can you also tell me what version of Q-Chem you are running, and provide some context for where the error message occurs? I can reproduce that warning in my output with the latest trunk, but it’s not fatal. Still would be helpful if you could isolate which feature is causing this.
If CDFTCI is set to TRUE in $rem, the warning now prints twice per instance and the job halts at the first CI-CDFT iterations with an OpenMP error.
import_xcfunc: Unrecognized exchange functional code (1)
import_xcfunc: Unrecognized exchange functional code (1)
Adding empirical dispersion correction
----------------------------------------------------------------
Doing -D4(BJ) with TPSS parameters:
-D4 energy including 3-body term = -0.1163288951 hartrees
Starting CDFT-CI SCF calculation on state 1 ...
Starting to evaluate GChg-Nuclear interaction energy
IModIntJob 1 in Job11 does not run OpenMP
EGChgNuc: 0.000000000000 hartree
As for the CDFT part on its own: the initial Hirshfield charge partitionings look fine, as expected for the assignment of the fragments.
CDFT Hirshfeld Populations
----------------------------------------
Fragment Net Charge
1 1.018345
2 -0.014594
----------------------------------------
SCF time: CPU 1987.06 s wall 502.96 s