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csfn

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[交流] 【求助】100金币求助1个6个原子的ccsd（t）单点能计算

希望高手帮忙，用如下输入文件计算时候，出现502错误。加上xqc计算的时候，出现508错误死掉Error termination via Lnk1e in /export/home/g03 nda-exe/l508.exel
希望有朋友能帮忙指点下。急需这个能量

CODE:

%chk=NN2FeO-cs-3.chk

%nprocshared=4

%mem=500MW

%rwf=1,1990mb,2,1990mb,3,1990mb,4,1990mb,5,1990mb,6,1990mb

# ccsd(t,maxcycle=300)/6-311+g(d) scf(maxcycle=200) test nosymm

Title Card Required

0 3

 Fe                -0.03212906    0.44447196   -0.10709781

 N                 -1.26584642   -0.86991489   -0.01031481

 N                  1.55875687   -0.51694044   -0.00668081

 O                 -0.54419679    1.93529518    0.18492521

 N                 -2.15779363   -1.55619275    0.09039120

 N                  2.60615887   -0.91961369    0.11305320

引用回帖:

计算先用bp86/6311G*优化，然后读入chk文件，用ccsd（t）/6311G*单点计算，报错如下：

******************************************
Gaussian 03:  AM64L-G03RevD.01 13-Oct-2005
            12-Dec-2010
******************************************
%chk=m3bp86opt.chk
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=400MW
%rwf=1,1990mb,2,1990mb,3,1990mb,4,1990mb,5,1990mb,6,1990mb
----------------------------------------------------------------------
# ccsd(t,maxcyc=333)/6-311+g(d) scf(maxcycle=555) geom=check guess=rea
d
----------------------------------------------------------------------
1/29=2,38=1/1;
2/40=1/2;
3/5=4,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3;
4/5=1/1;
5/5=2,7=555,38=6/2;
8/6=7,9=120000,10=2,27=1564999680/1,4;
9/5=7,6=333,14=2,27=1564999680/13;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Redundant internal coordinates taken from checkpoint file:
m3bp86opt.chk
Charge =  0 Multiplicity = 3
Fe,0,0.0226601764,0.1864275665,0.0262809173
N,0,0.0202650182,0.0167807499,1.8234765312
N,0,1.8331063701,0.010407751,-0.369730851
O,0,-1.2857012235,0.831050927,-0.6392849237
N,0,-0.1503848176,-0.0189961357,2.9399421138
N,0,2.8818766172,0.0006213368,-0.7862326103
Recover connectivity data from disk.
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       26          0       0.022660 0.186428 0.026281
2       7          0       0.020265 0.016781 1.823477
3       7          0       1.833106 0.010408 -0.369731
4       8          0    -1.285701 0.831051 -0.639285
5       7          0    -0.150385 -0.018996 2.939942
6       7          0       2.881877 0.000621 -0.786233
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Fe 0.000000
   2  N 1.805186 0.000000
   3  N 1.861592 2.845451 0.000000
   4  O 1.603224 2.904097 3.236213 0.000000
   5  N 2.926015 1.129999 3.858631 3.849986 0.000000
   6  N 2.978224 3.872940 1.128489 4.252048 4.804100
                  6
   6  N 0.000000
Stoichiometry FeN4O(3)
Framework group  C1[X(FeN4O)]
Deg. of freedom 12
Full point group                C1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       26          0    -0.032400 0.444952 -0.106911
2       7          0    -1.265571 -0.869714 -0.008731
3       7          0       1.557991 -0.517452 -0.007119
4       8          0    -0.543139 1.936445 0.184502
5       7          0    -2.156470 -1.557903 0.089206
6       7          0       2.605123 -0.920691 0.112882
---------------------------------------------------------------------

…………………………

Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 16 Erem= -1554.96348757654    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UHF) =  -1554.96374932    A.U. after  556 cycles
         Convg  = 0.1593D-03          -V/T =  1.9997
         S**2 = 2.9433
Annihilation of the first spin contaminant:
S**2 before annihilation    2.9433, after    2.4329
Convergence failure -- run terminated.
Error termination via Lnk1e in /export/home/caocao/g03/linda-exe/l502.exel at Sun Dec 12 16:13:40 2010.
Job cpu time:  0 days  0 hours 45 minutes 46.6 seconds.
File lengths (MBytes):  RWF=    31 Int=    0 D2E=    0 Chk=    8 Scr=    1

[ Last edited by csfn on 2010-12-12 at 16:05 ]

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1楼 2010-12-12 13:56:19

已阅关注TA 给TA发消息送TA红花 TA的回帖

quantumor

金虫 (著名写手)

应助: 13 (小学生)
金币: 8506.3
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★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
csfn(金币+30):谢谢侯老师：） 2010-12-12 16:33:20
小红豆(金币+5):辛苦了 2010-12-14 15:40:42

由于只是很久前尝试过用CCSD(T)优化3个原子的体系，但因各种原因而没有最终完成，所以相关的经验甚少，以下意见进供楼主参考。
楼主的2个出错都源于SCF的问题，表面上看似乎都与磁盘大小无关。但仔细阅读帮助文件，分析似乎与磁盘空间有点联系。
1、由于楼主机器的节点够爽，可否将rwf%再多设置些？
2、楼主将每个读写文件限制在2G以内，难道用的是win系统？如果是win系统的话，设置那么大的内存，就必须要恰当的设置win系统的的环境变量，把允许系统使用的内存量加上去，否则计算会莫名其妙的出错。
3、尽管CCSD(T)计算无法通过MaxDisk限定磁盘用量，但在输入文件中设置“# MaxDisk=available-disk ”似乎是有必要的，因为Gaussian本身优化得并不是很好，超出一定限度后的后果难料。
4、尝试使用小基组作出单点保存chk文件，而后逐步加大基组，使用guess(read)作后续单点计算直到你的6-311++G(d)。
祝好运！