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molx79

新虫 (初入文坛)

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虫号: 2670769
注册: 2013-09-22
专业: 理论和计算化学

[求助] 高斯计算l906死怎么回事？已有2人参与

为了消除高斯计算的小虚频，我使用了opt=readfc关键词，但是老是出错。在服务器上计算的，输入文件如下：
%chk=SO3+SFF-mp2-tz-B-1
# opt freq mp2/aug-cc-pvtz  scf=maxcycle=400

Title Card Required

0 1
S,0.5085575518,0.0990890085,0.
O,1.3345888212,-1.1278129842,0.
O,1.1607730924,1.432755258,0.
O,-0.9689913874,0.0147497129,0.
F,4.1481808158,0.574489172,0.
S,3.910951009,2.2092433434,0.
F,5.5011392773,2.6618663293,0.

--link1--
%chk=SO3+SFF-mp2-tz-B-1
#  mp2/aug-cc-pvtz geom=allcheck guess=read opt=readfc freq scf=maxcycle=400

SO3+SFF

0 1

输入文件：
ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
DSYEVD-2 returned Info=       93 IAlg= 4 N= 46 NDim= 46 NE2=    664445 trying  DSYEV.
Range of M.O.s used for correlation: 16 330
NBasis= 330 NAE= 37 NBE= 37 NFC= 15 NFV=    0
NROrb= 315 NOA= 22 NOB= 22 NVA= 293 NVB= 293

**** Warning!!: The largest alpha MO coefficient is  0.27465343D+02

Disk-based method using ON**2 memory for 22 occupieds at a time.
Permanent disk used for amplitudes= 146017429 words.
Estimated scratch disk usage=  2272247306 words.
Actual scratch disk usage=  2266892298 words.
Not enough memory for best loop length:
LenScr= 28833564 LenERI= 10059947 MOrb=  22 NBasFn= 393
NDiv=  154449 NHalf= 51 MxRSFn= 100 RSMin=  100 GoodMem= 40949747
Increasing memory by up to 12116183 words may improve performance.
Not enough memory to run at all:  LenERI= 10059947
Increase memory by 12116183 words.
Error termination via Lnk1e in /home/gauss/g09d01/g09/l906.exe at Thu Mar  5 19:00:31 2015.
Job cpu time:    0 days  0 hours  1 minutes 17.2 seconds.
File lengths (MBytes):  RWF=  18470 Int=    0 D2E=    0 Chk=    12 Scr=    1

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