I try to mecp at ccsd level but one error i faced.
my input file attached here
$molecule
0 1
N 0.6738149272 -0.1277982381 -0.0000015198
N 1.5695481959 0.5190675197 0.0000023092
O -0.2956925371 -0.8284925983 -0.0000070627
O -1.6660094810 0.4788240300 0.0000162677
$end
$rem
JOBTYPE OPT
MECP_OPT true
MECP_METHODS mecp_direct
MEM_STATIC 500
MEM_TOTAL 8000
CORRELATION CCSD
BASIS 6-31G
ee_singlets [0,1]
ee_triplets [1,0]
XOPT_STATE_1 [0,1,0]
XOPT_STATE_2 [1,2,0]
ccman2 false
GEOM_OPT_TOL_GRADIENT 30
GEOM_OPT_COORDS 0
$end
output is here
DrvMan completing analytic gradient of the correlated energy
Entering direct/semidirect transformation code…
The following integrals will be calculated:
(11|11)
where index 1 (alpha) is the lowest 32 levels
index 1 (beta) is the lowest 32 levels
Entering direct/semidirect transformation code…
The following integrals will be calculated:
(11|11)
where index 1 (alpha) is the lowest 32 levels
index 1 (beta) is the lowest 32 levels
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
FileMan error: End of file reached prematurely reading (10368) bytes in file FILE_DENSITY_MATRIX
Path: /home/planck/software/Qchem/scr/qchem20112/54.0
Please submit a crash report at Q-Chem Crash Reporter