Gamess能量分解对称性的问题

molx79

我做的体系是平面分子ＣＳ对称性，Cs

C,6.0,-0.2220337968,3.2836031701,0.
O,8.0,-1.05003008,2.3941484088,0.
H,1.0,0.8549784362,3.0648815585,0.
H,1.0,-0.5205518851,4.3410737254,0.
S,16.0,-0.5411742307,-0.3855198575,0.
Cl,17.0,-0.3605490628,-2.4131964686,0.
Cl,17.0,1.4131920394,0.1774580734,0.但是在Ｇａｍｅｓｓ中对称性如果定位Ｃｓ，其错误信息为：
...WARNING (SYMORB.SRC)...
THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE.
THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS  -6.966883E+05
THERE ARE   82 EIGENVALUES LESS THAN QMTTOL=  1.00E-06
EIGENVECTORS BELOW -QMTTOL- ARE DROPPED FROM THE MO SPACE,
IN ORDER TO ELIMINATE THE APPROXIMATE LINEAR DEPENDENCE.

THIS WILL MOST LIKELY CHANGE THE ENERGY ON THE ORDER OF TENS OF MICROHARTREES,
DEPENDING ON THE NUMBER OF ORBITALS REMOVED.  THE VALUE OF QMTTOL CAN BE
CHANGED IN $CONTRL: JOBS WITH EIGENVALUES BELOW 1.0E-07 PROBABLY WON'T
CONVERGE.  EIGENVALUES BETWEEN 1.0E-07 AND 1.0E-06 MAY REQUIRE LOOSENING OF
THE DENSITY CRITERION (CONV IN $SCF), MORE ACCURATE INTEGRAL EVALUATION
(ICUT=11 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX
CONSTRUCTION (FDIFF=.FALSE. IN $SCF), OR CHANGING THE SCF CONVERGER
(DIIS=.TRUE. IN $SCF).
NV IS LESS THAN N
0*** EVVRSP PARAMETERS ***

MKL ERROR: Parameter 6 was
MKL ERROR: Parameter 6 was ***   LENA =    18915 ***
**
MKL ERROR: Parameter 9 was in
MKL ERROR: Parameter ***  
MKL ERROR: Parameter 6 was in
MKL ERROR: Parameter 9 was
MKL ERROR: Parameter 6 was in
MKL ERROR: Parameter 6 was
MKL ERROR: Parameter 9 was in
MKL ERROR: Parameter 9 was
MKL ERROR: Parameter 6 was in
MKL ERROR: Parameter 6 was
MKL ERROR: Parameter 9 was in
MKL ERROR: Parameter 9 was
MKL ERROR: Parameter 6 was in
MKL ERROR: Parameter 6 was
MKL ERROR: Parameter 9 was in
MKL ERROR: Parameter 9 was
MKL ERROR: Parameter 6 was in
MKL ERROR: Parameter 6 was
MKL ERROR: Parameter 9 was in
MKL ERROR: Parameter 9 was
MKL ERROR: Parameter 9 was in
MKL ERROR: Parameter 6 was
MKL ERROR: Parameter 6 was in
MKL ERROR: Parameter 9 was
MKL ERROR: Parameter 9 was incorrect on entry to DGER  
**** ERROR, ORBITAL   1 IS MISSING FROM REORDERING INSTRUCTIONS
    0   0   0   0   0   0   0   0
SOMETIMES THE ABOVE ERROR IS CASED BY AN INABILITY TO
PROJECT THE HUCKEL GUESS ONTO THE CURRENT BASIS SET,
E.G. WHEN THE 1S HUCKEL ORBITAL OF A H ATOM CANNOT
BE PROJECTED ONTO A PURELY P BASIS SET BECAUSE YOU
ARE TRYING TO DO EXCITED STATE H ATOMS.  IN SUCH A
CASE, PLEASE USE GUESS=HCORE OR GUESS=MOREAD INSTEAD.
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Apr  2 14:13:03 2015
               6937081  WORDS OF DYNAMIC MEMORY USED
CPU     0: STEP CPU TIME=     0.03 TOTAL CPU TIME=        0.4 (    0.0 MIN)
TOTAL WALL CLOCK TIME=        0.9 SECONDS, CPU UTILIZATION IS  37.63%
DDI Process 0: error code 911
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.
ddikick.x will now clean up all processes, and exit...
DDI Process 8: terminated upon request.
DDI Process 22: terminated upon request.
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
unset echo
----- accounting info -----
Files used on the master node node10 were:
-rw-rw-r-- 1 menglp menglp      610 Apr  2 14:13 /tmp/gamesstmp_8129/SCl2O-1.F05
-rw-rw-r-- 1 menglp menglp 20940800 Apr  2 14:13 /tmp/gamesstmp_8129/SCl2O-1.F10
ls: No match.
ls: No match.
ls: No match.
Thu Apr  2 14:13:05 CST 2015
0.163u 0.174s 0:04.33 7.6%        0+0k 8+232io 0pf+0w


如果改为Ｃ１对称性，就能算出来结果。不知道原因，另外Ｃ１对称性计算的结果可靠吗？

sobereva

当成C1算结果绝对没问题。

molx79

sobereva 发表于 2015-4-3 17:04
当成C1算结果绝对没问题。

谢谢Sob老师。