gaussian基本概念和用法(2)

End 200778 375347 146884 149097 146949 142948 20510 142346 End1 201216 375808 146944 149504 147456 143360 20992 142848 Wr Pntr 200704 375296 144384 147456 146944 142848 20480 142336 Rd Pntr 200704 375296 144384 149097 146949 142948 20510 142346 Number 996 997 998 999 Base 21504 22016 20992 172544 End 21554 142020 21042 198796 End1 22016 142336 21504 199168 Wr Pntr 21504 22016 20992 172544 Rd Pntr 21554 142020 21042 172545

dumping /fiocom/, unit = 2 NFiles = 1 SizExt = 0 WInBlk = 512 defal = F LstWrd = 66048 FType=2 FMxFil=10000 Number 0 Base 20480 End 66048 End1 66048 Wr Pntr 20480 Rd Pntr 20480

dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 66048 FType=2 FMxFil=10000 Number 0 Base 20480 End 66048 End1 66048 Wr Pntr 20480 Rd Pntr 20480

Error termination in NtrErr: NtrErr Called from FileIO.

楼上这个我试过可以算的啊。你仔细检查一下。前两步的收敛能量为： SCF Done: E(RB+HF-LYP) = -376.201721187 A.U. after 26 cycles SCF Done: E(RB+HF-LYP) = -376.313640949 A.U. after 19 cycles

出错信息：

**** Warning!!: The largest alpha MO coefficient is 0.11885488D+02 **** Fatal Problem: The smallest alpha delta epsilon is -0.20400891D-01

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Error termination via Lnk1e in /para/soft/g03/l801.exe 怎么解决？ 输入文件如下： %chk=1

#BLYP/6-311+G* TD=(singlets) test SCF=(QC) geom=check guess=read TDDFT excited states 0 1

注：单点计算可以。

求助：我用G98W计算下面这个任务 %chk=1_13_opt

#T B3LYP/6-31G* Opt Freq

CORE_01_13

GENERATED BY SYBYL (TRIPOS, INC.) 11-JUN-03

-1 1

优化正常结束，但是频率计算到7、8个小时后出错。.out文件末尾显示： Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1.

IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 58.50% of shell-pairs survive. Not enough memory in AlgDDF.

Error termination via Lnk1e in d:\\chemistry\\gaussian98w\\l1002.exe. Job cpu time: 0 days 7 hours 25 minutes 55.0 seconds.

File lengths (MBytes): RWF= 642 Int= 0 D2E= 0 Chk= 13 Scr= 1 好像是说内存不够，但是我是512M的微机。而在Default.Rou中设定的是 -M- 32MW（256M） -#- MaxDisk=10GB

没有理由内存不够啊？而且我关掉微机上一些没用的任务再从新算了一遍频率计算 %chk=1_13_opt

#T B3LYP/6-31G* Geom=checkpoint Guess=Read Freq 1_13_opt_freq

-1 1

但是结果还是如此。另外我先前一个很类似的任务(就是起始构象不同而已）一点问题都没有. 各位帮帮忙啊！每试一次就是7、8个小时，痛苦啊！

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to 斑竹：是这样的，我不是每次都去重新优化，我的目的是寻找一个化合物的最低能量构象，我采用的方法是先用模拟退火，从其结果中挑选出几个代表性的构象来做从头计算。我遇到的问题是：用这个起始构象进行从头计算是没问题的，但是换另一个起始构象就不行了。上面我贴的那个问题经过我将内存设定从256M改为192M后频率计算正常结束了。可是我又遇到新问题了，就是我寻找一个原来那个分子的类似物(其中的一个Br原子换为H)的最低能量构象，我就是将原来的最低能量构象中的原子改变了一下，然后用同样的基组进行优化和频率计算，结果又出现了优化正常结束而频率计算出错的情况。请指教！ 输入文件是： %chk=2_11_opt

#T B3LYP/6-31G* Opt Freq

CORE_01_11

GENERATED BY SYBYL (TRIPOS, INC.) 11-JUN-03

-1 1 C H,1,R2 C,1,R3,2,A3 H,3,R4,1,A4,2,D4,0 C,3,R5,1,A5,4,D5,0 H,5,R6,3,A6,1,D6,0 C,5,R7,3,A7,6,D7,0 H,7,R8,5,A8,3,D8,0 C,7,R9,5,A9,8,D9,0 C,9,R10,7,A10,5,D10,0 H,10,R11,9,A11,7,D11,0 C,10,R12,9,A12,11,D12,0 S,12,R13,10,A13,9,D13,0 C,13,R14,12,A14,10,D14,0 S,14,R15,13,A15,12,D15,0 N,14,R16,13,A16,15,D16,0 C,16,R17,14,A17,13,D17,0 H,17,R18,16,A18,14,D18,0 C,17,R19,16,A19,18,D19,0 O,19,R20,17,A20,16,D20,0 O,19,R21,17,A21,20,D21,0 C,17,R22,16,A22,18,D22,0 H,22,R23,17,A23,16,D23,0 C,22,R24,17,A24,23,D24,0 H,24,R25,22,A25,17,D25,0 H,24,R26,22,A26,25,D26,0 H,24,R27,22,A27,25,D27,0 C,22,R28,17,A28,23,D28,0 H,28,R29,22,A29,17,D29,0 H,28,R30,22,A30,29,D30,0

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H,28,R31,22,A31,29,D31,0 C,12,R32,10,A32,13,D32,0 O,32,R33,12,A33,10,D33,0 C,1,R34,2,A34,3,D34,0 H,34,R35,1,A35,2,D35,0 Variables: R2=1.08454414 R3=1.39451282 R4=1.08314034 R5=1.39303482 R6=1.08540914 R7=1.39207076 R8=1.08431361 R9=1.41020601 R10=1.45561293 R11=1.08894261 R12=1.3527254 R13=1.74908062 R14=1.79870759 R15=1.64691864 R16=1.36439804 R17=1.44970273 R18=1.09403565 R19=1.61613985 R20=1.24865087 R21=1.24710264 R22=1.54617399 R23=1.09447522 R24=1.53784882 R25=1.09127907 R26=1.10084104 R27=1.09970451 R28=1.53699382 R29=1.09507762 R30=1.09850489 R31=1.09869422 R32=1.49714161 R33=1.21910459 R34=1.39054845 R35=1.08650909 A3=120.36597106 A4=119.48763673 A5=120.91991243 A6=120.15907708

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A7=119.52188933 A8=118.18046386 A9=121.39140321 A10=124.89156349 A11=115.64738515 A12=131.1309696 A13=131.46728363 A14=92.37846683 A15=119.19515008 A16=110.67807918 A17=123.48542348 A18=102.5135449 A19=107.62711574 A20=114.18330412 A21=114.06391476 A22=114.80296344 A23=108.29174623 A24=108.97793046 A25=109.08438001 A26=110.79887044 A27=110.48736041 A28=112.96292153 A29=112.15602527 A30=110.26514222 A31=111.13089183 A32=119.33073138 A33=123.94619694 A34=120.70276229 A35=119.14364236 D4=-0.03300499 D5=179.95105923 D6=-179.75210073 D7=179.90442931 D8=-179.75431971 D9=179.73252039 D10=179.85792138 D11=179.02716681 D12=-179.84286727 D13=-0.47579873 D14=-179.72771874 D15=178.92819834 D16=-177.40113691 D17=-163.05968968 D18=173.79817237

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