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liu261591984

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 1.9
散金: 1
帖子: 22
在线: 20.5小时
虫号: 1225996
注册: 2011-03-08
性别: GG
专业: 理论和计算化学

[求助] 高斯出现的大问题

The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RHF) =  -1866.41167278    A.U. after 16 cycles
         Convg  = 0.2608D-08          -V/T =  2.0033
ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  48.
Defaulting to unpruned grid for atomic number  48.
Defaulting to unpruned grid for atomic number  48.
Defaulting to unpruned grid for atomic number  48.
Defaulting to unpruned grid for atomic number  48.
Defaulting to unpruned grid for atomic number  48.
Defaulting to unpruned grid for atomic number  48.
Defaulting to unpruned grid for atomic number  48.
Range of M.O.s used for correlation: 42 443
NBasis= 443 NAE= 150 NBE= 150 NFC= 41 NFV=    0
NROrb= 402 NOA= 109 NOB= 109 NVA= 293 NVB= 293
Disk-based method using ON**2 memory for109 occupieds at a time.
Estimated scratch disk usage= 15388329403 words.
Actual scratch disk usage= 12195461563 words.
JobTyp=1 Pass  1:  I=  42 to 150 NPSUse=  8 ParTrn=T ParDer=T DoDerP=T.
Erroneous write. Write 5451776 instead of 8384512.
fd = 4
orig len = 8384512 left = 8384512
g_write
大家帮看看呗我这计算的是mp2 为什么会出现这个错误

回复此楼

等待就是浪费青春

1楼 2012-08-09 11:07:06

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

abbott

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不要用QQ问我东西

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【答案】应助回帖

感谢参与，应助指数 +1

Disk-based method using ON**2 memory for109 occupieds at a time.
Estimated scratch disk usage= 15388329403 words.
Actual scratch disk usage= 12195461563 words.

仔细读读这几句啊.

空间不够用, 或许是磁盘, 或许是内存.