Greetings,
for my master thesis project I’m trying to calculate the excited states of an Iron(IV)oxo complex with ADC(2) but I’m getting the fatal error “Import AO data … FAILED!” after entering the ADCMAN routine. Could anyone help me understand what causes this error and how to fix it? Thanks in advance
The last couple lines of the output files are:
Import AO data … FAILED!
[ERROR] libvmm::evmm::allocate(size_t), /export/data/drehn/compile_qchem_5.2/qchem/libvmm/libvmm/evmm/evmm.h (411), bad_size
bad_size
Q-Chem fatal error occurred in module /export/data/drehn/compile_qchem_5.2/qchem/adcman/adcman/adcman_main.C, line 46:
libvmm::evmm::allocate(size_t), /export/data/drehn/compile_qchem_5.2/qchem/libvmm/libvmm/evmm/evmm.h (411), bad_size
bad_size
Please submit a crash report at Q-Chem Crash Reporter
The input file is:
$molecule
1 3
26 0.000002 -1.043435 0.328612
7 -1.967125 -0.900545 0.027142
6 -2.845386 -1.843929 0.379337
6 -4.172692 -1.779120 -0.010899
6 -4.588129 -0.715586 -0.799864
6 -3.666730 0.256177 -1.171385
6 -2.357408 0.136783 -0.738029
6 -1.287919 1.171307 -1.013974
7 0.000003 0.432425 -1.210020
6 0.000007 -0.149704 -2.580077
6 1.287922 1.171309 -1.013968
7 -0.000011 0.694941 1.722323
6 -1.199332 1.555496 1.540669
6 -1.239764 2.197378 0.147935
6 -0.000002 3.044229 -0.030257
6 1.239759 2.197377 0.147944
6 1.199314 1.555493 1.540677
6 2.357412 0.136786 -0.738024
6 3.666736 0.256185 -1.171374
6 4.588136 -0.715577 -0.799853
6 4.172698 -1.779116 -0.010894
6 2.845391 -1.843929 0.379336
7 1.967130 -0.900545 0.027143
6 -0.000016 0.196682 3.121777
1 -2.457353 -2.651403 0.983026
1 -4.858794 -2.555055 0.296207
1 -5.615876 -0.643927 -1.128986
1 -3.955889 1.093163 -1.791393
1 -1.535050 1.721662 -1.924353
1 0.000008 0.657926 -3.315823
1 0.877673 -0.772541 -2.714807
1 1.535055 1.721667 -1.924345
1 -1.182405 2.349793 2.293905
1 -2.091691 0.962801 1.722224
8 -0.000000 4.224849 -0.279285
1 1.182383 2.349789 2.293914
1 2.091670 0.962795 1.722238
1 3.955896 1.093175 -1.791377
1 5.615884 -0.643913 -1.128970
1 4.858801 -2.555050 0.296211
1 2.457358 -2.651406 0.983022
1 0.882338 -0.411871 3.291579
1 -0.000017 1.045925 3.810441
1 -0.882373 -0.411868 3.291573
1 -0.877656 -0.772543 -2.714812
8 0.000001 -2.075675 1.584915
1 2.126295 2.825871 0.076491
1 -2.126300 2.825872 0.076473
9 0.000002 -2.353146 -0.970218
$end
$rem
METHOD adc(2)
BASIS General
! MEM_TOTAL 200000
MEM_STATIC 2000
! THREADS 16
CC_SYMMETRY false
EE_STATES 10
ADC_DO_DIIS true
max_scf_cycles 10000
scf_convergence 6
$end
$basis
Fe 0
def2-TZVP
F 0
def2-TZVP
O 0
6-31G(d)
C 0
6-31G(d)
N 0
6-31G(d)
H 0
6-31G(d)
$end