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greatsea1212铜虫 (小有名气)
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【求助】L804 出错，不知怎么解决？
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我用MP2/aug-cc-pVDZ 优化一个 分子，好像是在算频率的时候，就算不下去了，一直出现L804 错误， 我加大磁盘空间也出错，希望哪位高手帮忙看看，感谢了！ AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 54 vectors were produced by pass 5. 54 vectors were produced by pass 6. 20 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 404 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 77277312 WUsed= 77829032 WInt= 1060434 WEnd= 544854528 Dk804= 306349344. Dk1111= 0. Dk1112= 957686688. MaxDsk= 1825832960 LAFull= 77277312 DskLim= 1825832960. NUsed= 2193535370. 1493915722. 1047999407. 961509190. 800440708. 693061719. In DefCFB: NBatch= 2, ICI= 28, ICA=111, LFMax= 23 Large arrays: LIAPS= 905497152, LIARS= 330604176 words. Semi-Direct transformation. ModeAB= 4 MOrb= 19 LenV= 103455645 LASXX= 202817349 LTotXX= 202817349 LenRXX= 408058903 LTotAB= 205241554 MaxLAS= 239323000 LenRXY= 0 NonZer= 610876252 LenScr= 921540096 LnRSAI= 162397750 LnScr1= 245661696 LExtra= 84253222 Total= 1821911667 MaxDsk= 1825832960 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 14. PickT4: no shell combinations can fit! NKLS2p= 257 NKLS2= 257 MaxCom= 188 Error termination via Lnk1e in d:\G03W\l804.exe at [search]L804[/search] [ Last edited by greatsea1212 on 2008-11-25 at 10:54 ] |
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2楼2008-11-26 10:00:24
greatsea1212
铜虫 (小有名气)
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我计算的体系 大概14个原子 输入文件如下： %mem=800MW %RWf=1,1990MB,2,1990MB,3,1990MB,4,1990MB,5,1990MB,6,1990MB,7,1990MB # MP2/aug-cc-pVDZ opt freq scf(maxcycle=800) opt calculation 0 1 H N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 H 2 B4 1 A3 4 D2 N 2 B5 1 A4 4 D3 H 6 B6 2 A5 1 D4 H 6 B7 2 A6 1 D5 H 2 B8 1 A7 6 D6 N 6 B9 2 A8 1 D7 H 10 B10 6 A9 2 D8 H 10 B11 6 A10 2 D9 N 6 B12 2 A11 1 D10 H 13 B13 6 A12 2 D11 H 13 B14 6 A13 2 D12 H 13 B15 6 A14 2 D13 Mg 6 B16 2 A15 1 D14 Mg 2 B17 1 A16 6 D15 B1 1.03478929 B2 1.03729389 B3 1.03478923 B4 3.00252767 B5 2.81991035 B6 1.03478932 B7 1.03479035 B8 3.05075269 B9 2.81990749 B10 1.03729383 B11 1.03479018 B12 2.85274112 B13 1.03491043 B14 1.03491103 B15 1.03491331 B16 4.83510116 B17 1.73696386 A1 106.93361970 A2 106.93233443 A3 98.42414913 A4 92.79377968 A5 92.77184120 A6 148.43731519 A7 156.11797354 A8 59.99999718 A9 89.87439018 A10 92.77196700 A11 60.38129121 A12 92.47819502 A13 146.79333022 A14 92.44057466 A15 73.04733738 A16 112.72971525 D1 114.26520570 D2 174.54785323 D3 155.03492997 D4 0.02982367 D5 -129.45468995 D6 -68.97001176 D7 -163.11566630 D8 -89.90800192 D9 163.14398126 D10 -92.27849252 D11 91.37040199 D12 -35.17664673 D13 -161.65084091 D14 117.02167255 D15 -30.60629090 1 2 1.0 2 3 1.0 4 1.0 3 4 5 6 1.0 6 7 1.0 8 1.0 7 8 9 10 1.0 10 11 1.0 12 1.0 11 12 13 14 1.0 15 1.0 16 1.0 14 15 16 17 18 |
3楼2008-11-27 15:24:25
greatsea1212
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4楼2008-11-28 09:51:58
