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标题: Qchem计算非绝热耦合出现报错 [打印本页]

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Author: liushu 时间: 2022-11-8 19:59
标题: Qchem计算非绝热耦合出现报错
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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