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bschen

新虫 (初入文坛)

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虫号: 603334
注册: 2008-09-15
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】使用CCSD计算时,总是出现l716的错误

第一次采用
%chk=fars
#T CCSD(T)/aug-cc-pvdz opt freq test

FArS Geometry Optimization

-1 1
F
Ar                1 R1
S                   2 R2    1 180.0
   Variables:
  R1 = 2.350
  R2  =2.3

结果出现
Temperature 298.150 Kelvin.  Pressure 1.00000 Atm.
Zero-point correction=                         0.001635 (Hartree/Particle)
Thermal correction to Energy=                   0.006421
Thermal correction to Enthalpy=                0.007365
Thermal correction to Gibbs Free Energy=       -0.024863
Sum of electronic and zero-point Energies=       -1024.225427
Sum of electronic and thermal Energies=          -1024.220641
Sum of electronic and thermal Enthalpies=          -1024.219697
Sum of electronic and thermal Free Energies=       -1024.251925
Error on Z-matrix card number 3
angle Alpha is outside the valid range of 0 to 180.
Conversion from Z-matrix to cartesian coordinates failed:
------------------------------------------------------------------------
                     Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom  N1    Length/X    N2 Alpha/Y    N3    Beta/Z    J
------------------------------------------------------------------------
1 1  F
2 2  Ar 1 2.365926(  1)
3 3  S    2 2.333848(  2) 1  180.000(  3)
------------------------------------------------------------------------
Error termination via Lnk1e in f:\program files\g03\l716.exe at Thu Mar 26 11:01:29 2009.
Job cpu time:  0 days  2 hours 46 minutes 59.0 seconds.
File lengths (MBytes):  RWF= 257 Int=    0 D2E=    0 Chk=    9 Scr=    1
怎么回事？

[ Last edited by freshgirl on 2009-6-21 at 17:09 ]

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