When I used the optimized ground-state structure of the molecule to calculate the nonadiabatic coupling between its T1 and T2 states, an error occurred. What caused this? Thank you for your answer!
inp:
$rem
jobtype sp
method b3lyp
basis 6-31G*
cis_n_roots 4
cis_singlets false
cis_triplets true
calc_nac true
cis_der_numstate 2
rpa 2
sym_ignore true
symmetry false
MEM_TOTAL 8000
mem_static 3000
$end
$derivative_coupling
Your comment here
1 2
$end
error:
Excited state 4: excitation energy (eV) = 3.5082
Total energy for state 4: -987.89989265 au
Multiplicity: Triplet
Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.0000000000
X: D( 81) → V( 1) amplitude = 0.4772
X: D( 83) → V( 1) amplitude = 0.3168
X: D( 84) → V( 3) amplitude = 0.2816
X: D( 85) → V( 3) amplitude = 0.6154
Calculating Relaxed Density
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
FileMan error: Error positioning pointer with offset -840528 in file FILE_SET_TMP_RPA_X
Path: /tmp/gysun/653089/qchem31935/82.0
Please submit a crash report at Q-Chem Crash Reporter