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liyongxiu木虫 (正式写手)
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[求助]
MOLRPO运行出错。
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用molpro计算一含53个原子的体系，计算错误如下。 这个错误该如何处理呢？在此先谢谢各位了。 输入文件： ***,compute memory,450,m angstrom Geometry={ 53 pppp N -2.95098915 -3.09588785 -0.04248042 H -1.95142915 -3.12555385 -0.04248042 C -3.63794315 -1.82007585 -0.04248042 H -4.26277615 -1.74327285 -0.93230342 **************** ************* } basis=avtz DF-HF DF-LCCSD(T) 输出错误信息： File size for 4-external integrals using center quadruplets: 1520.721 GB File limit (100.0 GB) exceeded. Switching to CFIT_D4EXT=1 icfit_3ext= 2 icfit_4ext= 1 locfit_ccsd=0 locfit_2ext=0 locfit_3ext=0 locfit_4ext=0 locfit=0 Number of correlated orbitals: 74 Number of distant pair functions: 855 (treated by MP2) Number of weak pair functions: 779 (treated by MP2) Number of strong pair functions: 590 Total number of pair functions: 2544 Number of singly external local CSFs: 11594 Number of doubly external local CSFs: 271694156 (all pairs) 108085297 (strong pairs) 82689719 (weak pairs) Total number of local CSFs: 271705751 (all pairs) 108096892 (strong pairs) Length of J-op integral file: 0.05 GB Length of K-op integral file: 2.35 GB Using 3-external integrals File size for 3-external integrals using MO/center triples: 636.065 GB File size limit (100.0 GB) exceeded. Please use F3EXTSIZE to increase File size limit ? Error ? File size limit exceeded ? The problem occurs in SizeOf3extcen |
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