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CCSD or QCISD method

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Member
Registered: Apr 2009
Posts: 10
Dear colleagues,
I have a molecule with 24 atoms consisting of 10 boron and other Hyderogen atoms. I want to use any method that is higher than MP2. But CCSD or QCISD are not working and job failed after writing many RWFs.
Iam using spacifications like this

%rwf=a,1999mb,b,1999mb,c,1999mb,d,1999mb,e,1999mb,f,1999mb,g,1999mb,h,1999mb,a1,1999mb,b1,1999mb,c1,1999mb,d1,1999mb,e1,1999mb,f1,1999mb,g1,1999mb,h1,1999mb
%mem=1024Mb
%nproc=4
%chk=brs
#P Opt CCSD/6-31+G* test (I have also used,QCISD,CCSD(FC) etc)

cllr

0 1

Any suggestion would be highly appriciating

shabbir@nenu.edu.cn
Member
Registered: Aug 2008
Posts: 43
Could you post the exact error message? If it's a problem with writing and disks you might try the maxdisk card. If it's that the CCSD equations don't converge you could try ccsd(maxcyc=100).
Administrator
Registered: Sep 2007
Posts: 175
Seems like you're using lousy software, 24 atoms with such a modest basis is not a big deal for the most programs.

As far as CCSD vs QCISD is concerned -- the latter is a dead method, like MP4. It has the same scaling as CCSD, but misses some terms. My recommendation is to always use CCSD.
Administrator
Registered: Aug 2007
Posts: 200
Is this how much you can push the computer? I mean, can you give more disk space and RAM? Looking at the first line of your input, looks like you are allocating 16 scratch files, 1999 mb each. This calculation will probably require more than that.
Member
Registered: Apr 2009
Posts: 10
Dear Coleagues thanks for your remarks but still I am facing the same problem and wana share further information with you.I am using Gaussian 03: IA32L-G03RevD.01. I have tried 120Gb of Maxdisk and maxCyc=560. One thing I am wondering that I gave many rwf files but only few of them filled up and other remains blank and job dies before it will start convergence. I saw the output there is no cycle of convergence.The end of error file is as under.


Number 665 670 674 685 694 695 698 701
Base 425984 1159168 815104 1417216 1601536 1204224 1150976 1007616
End 427858 1160434 815288 1464740 1601952 1204996 1151120 1028645
End1 430080 1163264 819200 1466368 1605632 1208320 1155072 1032192
Wr Pntr 425984 1159168 815104 1417216 1601536 1204224 1150976 1007616
Rd Pntr 425984 1160434 815104 1417216 1601536 1204224 1150976 1007616
Length 1874 1266 184 47524 416 772 144 21029

Number 989 991 992 993 994 995 996 997
Base 327680 335872 331776 319488 20480 315392 28672 32768
End 330180 339153 331781 319588 20510 315402 28772 312774
End1 331776 339968 335872 323584 24576 319488 32768 315392
Wr Pntr 327680 335872 331776 319488 20480 315392 28672 32768
Rd Pntr 327680 339153 331781 319588 20510 315402 28772 312774
Length 2500 3281 5 100 30 10 100 280006

Number 998 999 2004 9997 9998 9999
Base 24576 368640 65748992 1832460288 1937408 635576320
End 24626 419892 635573633-1265623792 1937626 1832459536
End1 28672 421888 635576320-1265623040 1941504 1832460288
Wr Pntr 24576 368640 65748992 1832460288 1937626 635576320
Rd Pntr 24626 369892 65748992 1832460288 1937408 635576320
Length 50 51252 569824641 1196883216 218 1196883216


dumping /fiocom/, unit = 2 NFiles = 8 SizExt = 0 WInBlk = 4096
defal = F LstWrd = 167936 FType=2 FMxFil=10000

Number 0 508 522 536 538 634 670 998
Base 165481 21746 21811 117739 141610 22247 20480 21761
End 167936 21761 22247 141610 165481 117739 21746 21811
End1 167936 21761 22247 141610 165481 117739 21746 21811
Wr Pntr 165481 21746 21811 117739 141610 22247 20480 21761
Rd Pntr 165481 21746 21811 117739 141610 22247 20480 21761
Length 2455 15 436 23871 23871 95492 1266 50


dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 4096
defal = T LstWrd = 65536 FType=2 FMxFil=10000

Number 0
Base 20480
End 65536
End1 65536
Wr Pntr 20480
Rd Pntr 20480
Length 45056
Error termination in NtrErr:
NtrErr called from FIOCnC.
:'(
Regards
Shabbir
Member
Registered: Aug 2008
Posts: 43
I usually see NtrErr when there is a problem with the checkpoint file. Are you saving a checkpoint file? If so, how big is it and is there anything at the bottom of it that might help understand what's going on?

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