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有机小分子s0结构计算T1T2之间的非绝热耦合,出现如下报错,请问各位老师,是什么原因造成的呢? ---------------------------------------------------
Calculating Relaxed Density
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
FileMan error: Error positioning pointer with offset -934128 in file FILE_SET_TMP_RPA_X
Path: /tmp/xxxx/653116/qchem23611/82.0
Please submit a crash report at q-chem.com/reporter
inp文件为:
$rem
jobtype sp
method b3lyp
basis cc-pvdz
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
$derivative_coupling
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$end
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