标题: molpro自动停算 [打印本页] 作者Author: lsy597839199 时间: 2015-5-7 16:16 标题: molpro自动停算 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