Hi, I am encountering a reproducible crash in an ALMO-EDA calculation and would appreciate your guidance.
I am running an open-shell ALMO-EDA calculation for a donor–acceptor complex (OPP⁻ ⋯ TEA⁺), where both fragments are doublets. The calculation uses an unrestricted formalism and PCM solvation. When I specify SCF_GUESS = FRAGMO , the job aborts with a low-level memory error:
User-specified occupied guess orbitals will be used
double free or corruption (!prev)
Error in Q-Chem run
I am sharing my input file here.
$molecule
0 1
– OPP
-1 2
H -3.16446 -2.15371 0.16024
C -3.67119 -1.19822 0.08394
C -2.90946 0.00000 0.00000
C -3.67119 1.19822 -0.08394
H -3.16446 2.15371 -0.16024
C -5.05575 1.19346 -0.08311
H -5.58529 2.14061 -0.15189
C -5.77637 0.00000 0.00000
H -6.86137 0.00000 0.00000
C -5.05575 -1.19346 0.08311
H -5.58529 -2.14061 0.15189
C -1.46254 0.00000 0.00000
C -0.68550 1.20010 -0.00097
C 0.68550 1.20010 0.00097
C 1.46254 0.00000 0.00000
C 0.68550 -1.20010 -0.00097
C -0.68550 -1.20010 0.00097
C 2.90946 0.00000 0.00000
C 3.67119 1.19822 0.08394
C 5.05575 1.19346 0.08311
C 5.77637 0.00000 0.00000
C 5.05575 -1.19346 -0.08311
C 3.67119 -1.19822 -0.08394
H -1.18509 2.16375 0.00449
H 1.18509 2.16375 -0.00449
H 1.18509 -2.16375 0.00449
H -1.18509 -2.16375 -0.00449
H 3.16446 2.15371 0.16024
H 5.58529 2.14061 0.15189
H 6.86137 0.00000 0.00000
H 5.58529 -2.14061 -0.15189
H 3.16446 -2.15371 -0.16024
– TEA
1 2
N -0.00172 -0.00297 3.56485
C -1.43021 -0.25813 3.57588
C -1.90962 -0.91634 2.27816
C 0.49053 1.36208 3.57886
C 0.15726 2.10941 2.28357
C 0.93405 -1.11230 3.57163
C 1.75952 -1.18240 2.28352
H -1.61810 -0.92627 4.42409
H -1.94151 0.68811 3.75086
H -1.42568 -1.88042 2.11198
H -2.98464 -1.08343 2.36665
H -1.72473 -0.26843 1.41989
H 0.00620 1.85634 4.42878
H 1.56564 1.33240 3.75358
H -0.91972 2.15962 2.11468
H 0.53821 3.12770 2.37874
H 0.63391 1.63492 1.42436
H 1.59613 -0.95043 4.43013
H 0.36833 -2.02993 3.72960
H 2.35386 -0.27916 2.13523
H 2.44072 -2.03051 2.37155
H 1.11702 -1.33676 1.41518
$end
$rem
BASIS = 6-31G(d,p)
GUI = 2
JOB_TYPE = EDA
EDA2 = FALSE
METHOD = CAMB3LYP
MAX_SCF_CYCLES = 100
SCF_CONVERGENCE = 8
THRESH = 14
UNRESTRICTED = TRUE
SCF_GUESS = FRAGMO
FRGM_METHOD = STOLL
FRGM_LPCORR = RS_EXACT_SCF
EDA_BSSE = TRUE
DIIS_SEPARATE_ERRVEC = 1
MEM_TOTAL = 248000
MEM_STATIC = 4000
$end
$pcm
THEORY CPCM
heavypoints 590
method swig
radii bondi
solver inversion
$end
$solvent
DIELECTRIC 37.5
OPTICALDIELECTRIC 1.8068
$end