Hi everyone, I am having trouble achieving SCF convergence in a CDFT-CI calculation. I tried using a finer integration grid and changing the SCF algorithm to DIIS_GDM, but neither approach resolved the issue. I have attached the relevant output and input files. Could anyone suggest other settings or strategies that might help the calculation converge?
Input File:
$molecule
-1 2
C 2.25356000 -1.11250000 -5.23518000
C 2.84459000 -2.29905000 -5.69717000
C 2.49830000 -2.90563000 -6.89192000
C 1.49627000 -2.36233000 -7.76624000
C 0.89116000 -1.15439000 -7.27520000
C 1.26114000 -0.57524000 -6.07696000
C 1.14069000 -2.96304000 -9.01702000
C 1.75234000 -4.17617000 -9.50385000
C 1.41644000 -4.73889000 -10.71804000
C 0.44697000 -4.16350000 -11.56292000
C -0.17436000 -2.98157000 -11.11299000
C 0.14733000 -2.40405000 -9.90196000
H 3.61893000 -2.75580000 -5.08152000
H 3.01808000 -3.81877000 -7.16692000
H 0.11375000 -0.66530000 -7.85518000
H 0.77049000 0.34349000 -5.76123000
H 2.50864000 -4.67571000 -8.90541000
H 1.92034000 -5.65380000 -11.02760000
H 0.18792000 -4.61176000 -12.51680000
H -0.93158000 -2.50367000 -11.73343000
H -0.37390000 -1.49427000 -9.61803000
H 2.62790000 -0.50471000 -4.00281000
C 3.95901000 3.93523000 -3.79710000
C 4.59447000 2.87934000 -3.18306000
C 5.95045000 3.04003000 -2.79209000
C 6.62500000 4.21284000 -3.01574000
C 5.98342000 5.30828000 -3.64979000
C 4.62458000 5.16286000 -4.04658000
C 3.97477000 6.25504000 -4.68432000
C 4.64307000 7.43020000 -4.91455000
C 5.99601000 7.57412000 -4.51821000
C 6.64931000 6.53818000 -3.90107000
H 2.92025000 3.84322000 -4.10658000
H 6.45639000 2.20964000 -2.30660000
H 7.66289000 4.31703000 -2.71086000
H 2.93730000 6.14072000 -4.98679000
H 4.13809000 8.25797000 -5.40261000
H 6.51278000 8.51022000 -4.70531000
H 7.68716000 6.64332000 -3.59630000
H 4.07971000 1.94350000 -3.00304000
$end
$rem
BASIS = 6-311+G**
METHOD = wB97M-V
CDFTCI = 1
CDFTCI_PRINT = 2
CDFT_THRESH = 7
BECKE_SHIFT = UNSHIFTED
GUI = 2
JOB_TYPE = SP
SCF_MAX_CYCLES = 200
SYMMETRY = FALSE
SYM_IGNORE = TRUE
UNRESTRICTED = TRUE
XC_GRID = 000099000590
S2THRESH = 14
THRESH = 14
SOLVENT_METHOD = PCM
MEM_TOTAL = 248000
MEM_STATIC = 4000
$end
$pcm
THEORY CPCM
heavypoints 590
method swig
radii bondi
solver inversion
$end
$solvent
DIELECTRIC 7.5
OPTICALDIELECTRIC 1.97
$end
$cdft
1.0
1.0 1 22
1.0
1.0 1 22 s
----------------
0.0
1.0 1 22
0.0
1.0 1 22 s
$end
Output file:
Running Job 1 of 1 C-1_3-ee_Donor_wB97MV_6-311G_EC_CDFTCI.inp
qchem C-1_3-ee_Donor_wB97MV_6-311G_EC_CDFTCI.inp_3546032.0 /scratch1/hsaha/scratch/qchem/qchem3546032/ 1
/apps/generic/qchem/6.4.0/exe/qcprog.exe_s C-1_3-ee_Donor_wB97MV_6-311G_EC_CDFTCI.inp_3546032.0 /scratch1/hsaha/scratch/qchem/qchem3546032/
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Q-Chem 6.4.0 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 12.8.2 (Cortisol Injector).
http://arma.sourceforge.net/
Q-Chem begins on Thu Jul 23 13:35:27 2026
Host:
0
Scratch files written to /scratch1/hsaha/scratch/qchem/qchem3546032//
Executable: /apps/generic/qchem/6.4.0/exe/qcprog.exe_s
Number of threads = 20
Dec1625 |scratch|qcdevops|jenkins|workspace|build_RNUM -1
Processing $rem in /apps/generic/qchem/6.4.0/config/preferences:
Processing $rem in /home1/hsaha/.qchemrc:
Symmetry turned off for PCM/SM12/SMD calculation
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
-1 2
C 2.25356000 -1.11250000 -5.23518000
C 2.84459000 -2.29905000 -5.69717000
C 2.49830000 -2.90563000 -6.89192000
C 1.49627000 -2.36233000 -7.76624000
C 0.89116000 -1.15439000 -7.27520000
C 1.26114000 -0.57524000 -6.07696000
C 1.14069000 -2.96304000 -9.01702000
C 1.75234000 -4.17617000 -9.50385000
C 1.41644000 -4.73889000 -10.71804000
C 0.44697000 -4.16350000 -11.56292000
C -0.17436000 -2.98157000 -11.11299000
C 0.14733000 -2.40405000 -9.90196000
H 3.61893000 -2.75580000 -5.08152000
H 3.01808000 -3.81877000 -7.16692000
H 0.11375000 -0.66530000 -7.85518000
H 0.77049000 0.34349000 -5.76123000
H 2.50864000 -4.67571000 -8.90541000
H 1.92034000 -5.65380000 -11.02760000
H 0.18792000 -4.61176000 -12.51680000
H -0.93158000 -2.50367000 -11.73343000
H -0.37390000 -1.49427000 -9.61803000
H 2.62790000 -0.50471000 -4.00281000
C 3.95901000 3.93523000 -3.79710000
C 4.59447000 2.87934000 -3.18306000
C 5.95045000 3.04003000 -2.79209000
C 6.62500000 4.21284000 -3.01574000
C 5.98342000 5.30828000 -3.64979000
C 4.62458000 5.16286000 -4.04658000
C 3.97477000 6.25504000 -4.68432000
C 4.64307000 7.43020000 -4.91455000
C 5.99601000 7.57412000 -4.51821000
C 6.64931000 6.53818000 -3.90107000
H 2.92025000 3.84322000 -4.10658000
H 6.45639000 2.20964000 -2.30660000
H 7.66289000 4.31703000 -2.71086000
H 2.93730000 6.14072000 -4.98679000
H 4.13809000 8.25797000 -5.40261000
H 6.51278000 8.51022000 -4.70531000
H 7.68716000 6.64332000 -3.59630000
H 4.07971000 1.94350000 -3.00304000
$end
$rem
BASIS = 6-311+G**
METHOD = wB97M-V
CDFTCI = 1
CDFTCI_PRINT = 2
CDFT_THRESH = 7
BECKE_SHIFT = UNSHIFTED
GUI = 2
JOB_TYPE = SP
SCF_MAX_CYCLES = 200
SYMMETRY = FALSE
SYM_IGNORE = TRUE
UNRESTRICTED = TRUE
XC_GRID = 000099000590
S2THRESH = 14
THRESH = 14
SOLVENT_METHOD = PCM
MEM_TOTAL = 248000
MEM_STATIC = 4000
$end
$pcm
THEORY CPCM
heavypoints 590
method swig
radii bondi
solver inversion
$end
$solvent
DIELECTRIC 7.5
OPTICALDIELECTRIC 1.97
$end
$cdft
1.0
1.0 1 22
1.0
1.0 1 22 s
----------------
0.0
1.0 1 22
0.0
1.0 1 22 s
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 2.2535600000 -1.1125000000 -5.2351800000
2 C 2.8445900000 -2.2990500000 -5.6971700000
3 C 2.4983000000 -2.9056300000 -6.8919200000
4 C 1.4962700000 -2.3623300000 -7.7662400000
5 C 0.8911600000 -1.1543900000 -7.2752000000
6 C 1.2611400000 -0.5752400000 -6.0769600000
7 C 1.1406900000 -2.9630400000 -9.0170200000
8 C 1.7523400000 -4.1761700000 -9.5038500000
9 C 1.4164400000 -4.7388900000 -10.7180400000
10 C 0.4469700000 -4.1635000000 -11.5629200000
11 C -0.1743600000 -2.9815700000 -11.1129900000
12 C 0.1473300000 -2.4040500000 -9.9019600000
13 H 3.6189300000 -2.7558000000 -5.0815200000
14 H 3.0180800000 -3.8187700000 -7.1669200000
15 H 0.1137500000 -0.6653000000 -7.8551800000
16 H 0.7704900000 0.3434900000 -5.7612300000
17 H 2.5086400000 -4.6757100000 -8.9054100000
18 H 1.9203400000 -5.6538000000 -11.0276000000
19 H 0.1879200000 -4.6117600000 -12.5168000000
20 H -0.9315800000 -2.5036700000 -11.7334300000
21 H -0.3739000000 -1.4942700000 -9.6180300000
22 H 2.6279000000 -0.5047100000 -4.0028100000
23 C 3.9590100000 3.9352300000 -3.7971000000
24 C 4.5944700000 2.8793400000 -3.1830600000
25 C 5.9504500000 3.0400300000 -2.7920900000
26 C 6.6250000000 4.2128400000 -3.0157400000
27 C 5.9834200000 5.3082800000 -3.6497900000
28 C 4.6245800000 5.1628600000 -4.0465800000
29 C 3.9747700000 6.2550400000 -4.6843200000
30 C 4.6430700000 7.4302000000 -4.9145500000
31 C 5.9960100000 7.5741200000 -4.5182100000
32 C 6.6493100000 6.5381800000 -3.9010700000
33 H 2.9202500000 3.8432200000 -4.1065800000
34 H 6.4563900000 2.2096400000 -2.3066000000
35 H 7.6628900000 4.3170300000 -2.7108600000
36 H 2.9373000000 6.1407200000 -4.9867900000
37 H 4.1380900000 8.2579700000 -5.4026100000
38 H 6.5127800000 8.5102200000 -4.7053100000
39 H 7.6871600000 6.6433200000 -3.5963000000
40 H 4.0797100000 1.9435000000 -3.0030400000
----------------------------------------------------------------
Nuclear Repulsion Energy = 1359.23594424 hartrees
There are 76 alpha and 75 beta electrons
Requested basis set is 6-311+G(d,p)
There are 204 shells and 592 basis functions
Total QAlloc Memory Limit 248000 MB
Mega-Array Size 3911 MB
MEM_STATIC part 4000 MB
User-specified dielectric constants (eps_0 = 7.50, eps_inf = 1.97)
Using C-PCM dielectric factor f(eps) = (eps-1)/eps = 0.866667
Static dielectric constant eps = 7.50
Discretize the solute cavity surface with Lebedev spheres
Using 110 Lebedev grid points for each H atom
Using 590 Lebedev grid points for other atoms
Atomic van der Waals radii (Bondi set) will be scaled by 1.20
Using smooth SwiG surface discretization
Remove points where switching function is < 1.0e-08
Keep 5466 surface tesserae and discard 9494 interior tesserae
Molecular Surface Area = 381.021 Angst**2
A cutoff of 1.0D-14 yielded 12544 shell pairs
There are 112289 function pairs ( 119787 Cartesian)
Smallest overlap matrix eigenvalue = 1.20E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 587
Maximum deviation from orthogonality = 1.130E-10
Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000495 hartrees
import_xcfunc: Unrecognized exchange functional code (1)
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 150.000000 electrons
Starting CDFT-CI Calculation
Starting CDFT-CI SCF calculation on state 1 ...
Smallest overlap matrix eigenvalue = 1.20E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 587
Maximum deviation from orthogonality = 1.352E-10
Smallest overlap matrix eigenvalue = 1.20E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 587
Maximum deviation from orthogonality = 1.352E-10
Long-range K will be added via erf
Coulomb attenuation parameter = 0.3 bohr**(-1)
An unrestricted hybrid HF-DFT SCF calculation will be
performed using Pulay DIIS extrapolation
Polarizable Continuum solvation model will be applied
Exchange: 0.1500 Hartree-Fock + 1.0000 Constrained DFT (Becke Weights) + 1.0000 wB97M-V + LR-HF
Correlation: 1.0000 wB97M-V
Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
SCF converges when DIIS error is below 1.0E-05
CDFT-CI using the default guess for promolecules
C-PCM solvent model [f = (eps-1)/eps], solve by matrix inversion
using 20 threads for integral computing
-------------------------------------------------------
OpenMP Integral computing Module
-------------------------------------------------------
Inaccurate integrated density:
Number of electrons = 151
Numerical integral = 149.999985842929
Relative error = -0.6622610312 %
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -769.4922505810 3.62E-02
2 -838.8800704348 2.45E-02
3 -833.1911231613 7.89E-03
4 -838.1370916700 4.35E-03
5 -835.3398858463 5.63E-04
6 -835.6298684928 2.27E-04
7 -835.4805951555 6.54E-05
8 -835.5035845770 4.03E-05
9 -835.5016542717 2.84E-05
10 -835.5030951583 2.75E-05
11 -835.5042106371 2.52E-05
12 -835.5038577496 2.48E-05
13 -835.5039438563 2.53E-05
14 -835.5038356903 2.48E-05
15 -835.5038175501 2.47E-05
16 -835.5038150106 2.47E-05
17 -835.5046024925 2.28E-05
18 -835.5050088840 2.59E-05
19 -835.5060621344 2.58E-05
20 -835.5037672441 2.48E-05
21 -835.5041810188 2.46E-05
22 -835.5041820772 2.46E-05
23 -835.5045411556 2.48E-05
24 -835.5046483730 2.48E-05
25 -835.5044936601 2.45E-05
26 -835.5044376426 2.42E-05
27 -835.5044307535 2.42E-05
28 -835.5033668966 2.28E-05
29 -835.5056550385 2.55E-05
30 -835.5063986721 2.50E-05
31 -835.5037463762 2.44E-05
32 -835.5037197907 2.43E-05
33 -835.5039146150 2.44E-05
34 -835.5046957503 2.43E-05
35 -835.5048462670 2.42E-05
36 -835.5051492298 2.43E-05
37 -835.5050565128 2.43E-05
38 -835.5052798491 2.42E-05
39 -835.5053554602 2.42E-05
40 -835.5049769339 2.43E-05
41 -835.5051222750 2.43E-05
42 -835.5051255156 2.43E-05
43 -835.5046828991 2.45E-05
44 -835.5048303466 2.25E-05
45 -835.5053514033 2.59E-05
46 -835.5056383629 2.58E-05
47 -835.5040486315 2.53E-05
48 -835.5033739151 2.51E-05
49 -835.5035238305 2.53E-05
50 -835.5044243229 2.50E-05
51 -835.5047374881 2.48E-05
52 -835.5052051086 2.49E-05
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183 -835.5049160531 2.45E-05
184 -835.5050829828 2.45E-05
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186 -835.5039682528 2.27E-05
187 -835.5056592638 2.58E-05
188 -835.5067258428 2.51E-05
189 -835.5048693835 2.45E-05
190 -835.5049929981 2.45E-05
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192 -835.5049771387 2.45E-05
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198 -835.5051720579 2.45E-05
199 -835.5052783002 2.45E-05
200 -835.5052596298 2.45E-05 Convergence failure
CDFTCI weight 0= 82.9915024601
CDFTCI weight 1= 0.9988987682
Q-Chem fatal error occurred in module scfman/scfman.C, line 5665:
SCF failed to converge
Please submit a crash report at q-chem.com/reporter
Error in Q-Chem run part 1
remove work dirs /scratch1/hsaha/scratch/qchem/qchem3546032.0 -- /scratch1/hsaha/scratch/qchem/qchem3546032.0
rm -rf /scratch1/hsaha/scratch/qchem/qchem3546032.0
rm -rf /scratch1/hsaha/scratch/qchem/qchem3546032
Error in the Q-Chem run