Hello,
I would really appreciate if anyone has any suggestions about this problem, I am trying to get the vibrational spectra with MD.
Here is my input:
$molecule
-1 2
Cu 1.777073464 0.062893086 0.001998914
Cu -1.037518197 0.151676540 -0.008304471
O 3.154177805 -0.949323325 0.006198118
O 0.419718595 1.158914112 0.002574133
O -3.681699504 -0.119558065 0.025705414
O -2.573084741 -0.867847615 -0.011620022
$end
$rem
JOBTYPE freq
METHOD TPSSH
basis def2-tzvpd
ecp def2-ecp
GUI = 2
scf_algorithm diis_gdm
scf_max_cycles 500
SCF_CONVERGENCE 6
$end
@@@
$molecule
read
$end
$rem
GUI = 2
scf_algorithm diis_gdm
scf_max_cycles 500
SCF_CONVERGENCE 6
JOBTYPE aimd
METHOD TPSSH
basis def2-tzvpd
FOCK_EXTRAP_ORDER 6 request Fock matrix extrapolation
FOCK_EXTRAP_POINTS 12
ecp def2-ecp
TIME_STEP 20 ! (in atomic units)
AIMD_STEPS 1250 ! 600 fs total simulation time
AIMD_PRINT 2
AIMD_INIT_VELOC quasiclassical
AIMD_TEMP 298
AIMD_MOMENTS 1
AIMD_NUCL_SAMPLE_RATE 5
AIMD_NUCL_VACF_POINTS 1000
AIMD_QCT_WHICH_TRAJECTORY 1000 ! Loop over several values to get
! the correct Boltzmann distribution.
$end
and at the VACF sampling, I get: Nuclear VACF sampling every 5 time steps(= 2.419 fs); saving 250 points
This requires a vector of 4500 elements
Nuclear velocity correlations < 604.7 fs will be sampled
TIME STEP #1 (t = 0.000 a.u. = 0.00000 fs)
E(Total) = -3582.02252452 V(Electronic) = -3582.03602783
V(One-Electron) = 0.00000000 V(Coulomb) = 0.00000000
V(Alpha Exchange) = 0.00000000 V(Beta Exchange) = 0.00000000
V(DFT Exchange) = 0.00000000 V(DFT Correlation) = 0.00000000
V(Nuc-Nuc) = 0.00000000 V(Nuc-Elec) = 0.00000000
T(Electronic) = 0.00000000 T(Nuclear) = 0.01350331
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
FileMan error: End of file reached prematurely reading (1048576) bytes in file FILE_DENSITY_MATRIX_C
OMPLEX
Path: /scratch/QCHEM6846/SAVEDIR/2054.0
Please submit a crash report at Q-Chem Crash Reporter