molpro自动停算

lsy597839199

老师让做SAPT分析，便使用的molpro，结果在计算苯环时，出现下面情况，计算到最下面，自动停止了，
Occupied space for monomer A:   21
Virtual  space for monomer A:  535

Occupied space for monomer B:   15
Virtual  space for monomer B:  541

Transform atomic integrals
==========================
OOVV+OVOV integrals for monomer A
1+2 quarter transformations finished
3+4 quarter transformations finished
JOP written to record    2101.4
KOP written to record    2102.4

OOVV+OVOV integrals for monomer B
1+2 quarter transformations finished
3+4 quarter transformations finished
JOP written to record    2201.4
KOP written to record    2202.4

OVOV integrals for dimer AB
1+2 quarter transformations finished
3+4 quarter transformations finished
KOP-AB written to record    2300.4

J/K matrices for monomer A
J/K matrices for monomer B
W matrix for monomer A
W matrix for monomer B

CPU time for integrals:   18893.11 sec


Response calculations
---------------------

Calculate response for monomer A
Number of grid points =  151138

sobereva

看看算小体系有无问题，比如甲烷二聚体。或者先把手册里的例子试通了。

lsy597839199

sobereva 发表于 2015-5-7 16:42
看看算小体系有无问题，比如甲烷二聚体。或者先把手册里的例子试通了。

小体系都没有问题，就这个不行了，是不是可能硬盘限制的问题

sobereva

有可能。也可以尝试先用个很小的基组试试。