Hi, I encounter a problem with CDFT-CI. How to fix this?
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Please cite Q-Chem as follows:
“Software for the frontiers of quantum chemistry:
An overview of developments in the Q-Chem 5 package”
J. Chem. Phys. 155, 084801 (2021)
https://doi.org/10.1063/5.0055522 (open access)
Q-Chem 6.0.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
http://arma.sourceforge.net/
Q-Chem begins on Wed Dec 13 12:55:50 2023
Host:
0
Scratch files written to /lscratch/lehuang/H-TIPS-4I-TAP_31131/qchem24799//
Processing $rem in /opt/software/Q-Chem/intel/mkl/6.0.2/generic/config/preferences:
Processing $rem in /export/home/lehuang/.qchemrc:
Checking the input file for inconsistencies… …done.
User input:
$molecule
0 1
H -4.33018 2.95804 -0.00000
I -3.36929 4.39118 0.00000
H -3.06178 0.53373 0.00000
I -1.33968 0.42633 0.00000
$end
!QSYS wt=24h
$rem
METHOD = PBE50
BASIS = gen
ECP gen
ECP_FIT true
SYMMETRY = off
SYM_IGNORE = true
UNRESTRICTED = true
CDFTCI = true
CDFTCI_PRINT = 2
CDFT_THRESH = 2
mem_total = 120000
mem_static = 1000
threads 16
$end
$basis
I 0
S 2 1.00
0.7242000 -2.9731048
0.4653000 3.4827643
S 1 1.00
0.1336000 1.0000000
P 2 1.00
1.2900000 -0.2092377
0.3180000 1.1035347
P 1 1.00
0.1053000 1.0000000
H 0
6-31G
$end
$ecp
I 0
I-ECP 3 46
f potential
5
0 1.0715702 -0.0747621
1 44.1936028 -30.0811224
2 12.9367609 -75.3722721
2 3.1956412 -22.0563758
2 0.8589806 -1.6979585
s-f potential
5
0 127.9202670 2.9380036
1 78.6211465 41.2471267
2 36.5146237 287.8680095
2 9.9065681 114.3758506
2 1.9420086 37.6547714
p-f potential
5
0 13.0035304 2.2222630
1 76.0331404 39.4090831
2 24.1961684 177.4075002
2 6.4053433 77.9889462
2 1.5851786 25.7547641
d-f potential
5
0 40.4278108 7.0524360
1 28.9084375 33.3041635
2 15.6268936 186.9453875
2 4.1442856 71.9688361
2 0.9377235 9.3630657
$end
$cdft
0
1.0 1 2
0
1.0 1 2 S
1
1.0 1 2
1
1.0 1 2 S
$end
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
1 H -4.3301800000 2.9580400000 0.0000000000
2 I -3.3692900000 4.3911800000 0.0000000000
3 H -3.0617800000 0.5337300000 0.0000000000
4 I -1.3396800000 0.4263300000 0.0000000000
Nuclear Repulsion Energy = 12.21116463 hartrees
There are 8 alpha and 8 beta electrons
Requested basis set is non-standard
There are 12 shells and 20 basis functions
Total QAlloc Memory Limit 120000 MB
Mega-Array Size 978 MB
MEM_STATIC part 1000 MB
Distance Matrix (Angstroms)
H ( 1) I ( 2) H ( 3)
I ( 2) 1.725456
H ( 3) 2.736077 3.869688
I ( 4) 3.918245 4.454139 1.725446
A cutoff of 1.0D-09 yielded 78 shell pairs
There are 222 function pairs
Requested basis set is non-standard
Compound shells will be simplified
There are 12 shells and 20 basis functions
A cutoff of 1.0D-09 yielded 78 shell pairs
There are 222 function pairs
Using a fitted effective core potential
Smallest overlap matrix eigenvalue = 9.59E-02
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000147 hartrees
================ Generating on-the-fly SAD Guess ================
Attempting to make child job directory: /lscratch/lehuang/H-TIPS-4I-TAP_31131/qchem24799//Frg1/
Attempting to make child job directory: /lscratch/lehuang/H-TIPS-4I-TAP_31131/qchem24799//Frg2/
Creating input file /lscratch/lehuang/H-TIPS-4I-TAP_31131/qchem24799/Frg1.input
using default PutDataFrgm: nothing
calling putenv with: QCSCRATCH=/lscratch/lehuang/H-TIPS-4I-TAP_31131/qchem24799/
Spawning Job For Fragment 0
Done Job For Fragment 0
calling putenv with: QCSCRATCH=/lscratch/lehuang/H-TIPS-4I-TAP_31131
calling putenv with: QCTHREADS=16
Creating input file /lscratch/lehuang/H-TIPS-4I-TAP_31131/qchem24799/Frg2.input
using default PutDataFrgm: nothing
calling putenv with: QCSCRATCH=/lscratch/lehuang/H-TIPS-4I-TAP_31131/qchem24799/
Spawning Job For Fragment 1
Done Job For Fragment 1
calling putenv with: QCSCRATCH=/lscratch/lehuang/H-TIPS-4I-TAP_31131
calling putenv with: QCTHREADS=16
Time for running child jobs: CPU 1.95 s wall 0.70 s
============= Method Specific SAD Guess Constructed =============
Guess from on-the-fly superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
Starting CDFT-CI Calculation
Starting CDFT-CI SCF calculation on state 1 …
Smallest overlap matrix eigenvalue = 9.59E-02
Smallest overlap matrix eigenvalue = 9.59E-02
An unrestricted hybrid HF-DFT SCF calculation will be
performed using Pulay DIIS extrapolation
Exchange: 0.5000 Hartree-Fock + 1.0000 Constrained DFT (Becke Weights) + 0.5000 PBE
Correlation: 1.0000 PBE
Using SG-1 standard quadrature grid
SCF converges when DIIS error is below 1.0E-05
CDFT-CI using the default guess for promolecules
using 16 threads for integral computing
OpenMP Integral computing Module
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
FileMan error: End of file reached prematurely reading (1280) bytes in file FILE_MO_COEFS
Path: /lscratch/lehuang/H-TIPS-4I-TAP_31131/qchem24799/53.0
Please submit a crash report at Q-Chem Crash Reporter