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标题: Gamess计算时提示多重度的错误，但是分析体系不知道错在哪 [打印本页]

作者
Author: gaolei0915 时间: 2015-5-13 18:27
标题: Gamess计算时提示多重度的错误，但是分析体系不知道错在哪
本帖最后由 gaolei0915 于 2015-5-13 18:34 编辑

以下是我的输入文件和输出文件 $CONTRL SCFTYP=RHF RUNTYP=eda ICHARG=0 ispher=1 mplevl=2
  pp=read MULT=1 $end
!$guess guess=hcore $end
$BASIS BASNAM(1)=metal,ligH,ligH,ligH,
  ligN,ligN,ligP,ligP,ligF,ligF,ligF,ligF $END
$LMOEDA MATOM(1)=4 8 MCHARG(1)=0 0 MMULT(1)=1 1 $END
$SCF DIIS=.t. SOSCF=.f. DIRSCF=.T. FDIFF=.F. NPUNCH=1 $END
$scf maxdii=100 $end
$SYSTEM TIMLIM=99999999 MWORDS=2000 memddi=2000 $END
$DATA
optimized by mp2/ccd
C1
IN    49.0          0.31502000 -2.19909600 0.00000100
H    1.0          1.15815300 -2.37563000 -1.49107900
H    1.0          -1.41501600 -2.30819900 0.00000700
H    1.0          1.15816300 -2.37562900 1.49107600
N    7.0          -0.49051500 2.60160500 0.00000000
N    7.0          0.11781800 0.21887400 0.00000000
P    15.0          -1.23691700 1.15261900 -0.00000200
P    15.0          0.85522100 1.68696000 0.00000100
F    9.0          -2.19918300 0.90301200 1.17014700
F    9.0          -2.19918000 0.90301200 -1.17015300
F    9.0          1.82617400 1.92377300 1.16820500
F    9.0          1.82617700 1.92377300 -1.16820200
$END
$metal
S 9
  1 2378.0400000             0.0000920
  2 360.9980000             0.0004790
  3    45.6335000             0.0125760
  4    28.5149000          -0.0884220
  5    17.8220000             0.2522560
  6    6.6299000          -0.7190570
  7    1.7095400             0.8596060
  8    0.7984450             0.4740660
  9    0.0435410             0.0017710
S 9
  1 2378.0400000             0.0000280
  2 360.9980000             0.0001990
  3    45.6335000             0.0018350
  4    28.5149000          -0.0201770
  5    17.8220000             0.0720460
  6    6.6299000          -0.2449900
  7    1.7095400             0.3932400
  8    0.7984450             0.3284130
  9    0.0435410          -0.2018870
S 1
  1    0.2047370             1.0000000
S 1
  1    0.0966770             1.0000000
S 1
  1    0.0518000             1.0000000
S 1
  1    0.0180000             1.0000000
P 9
  1 266.9020000             0.0001080
  2    14.7312000             0.0736840
  3    8.8277900          -0.2642980
  4    2.3595300             0.4947510
  5    1.1759100             0.4936840
  6    0.5675680             0.1638510
  7    0.2129400             0.0100830
  8    0.0828070          -0.0002200
  9    0.0320770             0.0001980
P 9
  1 266.9020000          -0.0000320
  2    14.7312000          -0.0152100
  3    8.8277900             0.0579220
  4    2.3595300          -0.1300470
  5    1.1759100          -0.1371410
  6    0.5675680          -0.0287310
  7    0.2129400             0.3016610
  8    0.0828070             0.5566390
  9    0.0320770             0.2912400
P 1
  1    0.2640000             1.0000000
P 1
  1    0.0416000             1.0000000
P 1
  1    0.0124000             1.0000000
D 7
  1 117.2790000             0.0002810
  2    32.6865000             0.0024780
  3    13.1906000          -0.0124390
  4    4.0182100             0.1400700
  5    2.1494800             0.3303050
  6    1.0912600             0.3753580
  7    0.5319410             0.2582690
D 1
  1    0.2436870             1.0000000
D 1
  1    0.0907000             1.0000000
D 1
  1    0.0302000             1.0000000
F 1
  1    0.2549000             1.0000000
F 1
  1    0.0895000             1.0000000

$END
$ligN
acct

$end
$ligP
acct

$end
$ligF
acct

$end
$ligH
acct

$END
$ECP
  IN-ECP GEN    28    4
  1    ----- g-ul potential    -----
   0.0000000       2    1.0000000
  2    ----- s-ul potential    -----
281.1223500       2    15.3928220
   61.9014700       2    8.0558640
  4    ----- p-ul potential    -----
   67.4621540       2    13.9286720
134.9492500       2    13.3472340
   14.7461400       2    7.6141320
   29.6392620       2    7.3183650
  4    ----- d-ul potential    -----
   35.4932540       2    14.0347150
   53.1787730       2    14.5116160
   9.1772810       2    5.5505500
   12.3924100       2    5.0594150
  2    ----- f-ul potential    -----
-13.7280780       2    12.5390560
-18.2068660       2    12.5525610
IN-ECP GEN
N-ecp none
N-ecp none
P-ecp none
P-ecp none
F-ecp none
F-ecp none
F-ecp none
F-ecp none
H-ecp none
H-ecp none
H-ecp none
$END

输出：
  ------------------------------------------
   THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
   ------------------------------------------

-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS  510

   DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A =  510

..... DONE SETTING UP THE RUN .....
CPU    0: STEP CPU TIME=    0.09 TOTAL CPU TIME=       0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME=       0.2 SECONDS, CPU UTILIZATION IS  60.00%

      ********************
      1 ELECTRON INTEGRALS
      ********************
TIME TO DO ORDINARY INTEGRALS=    0.03
TIME TO DO    ECP INTEGRALS=    0.35
...... END OF ONE-ELECTRON INTEGRALS ......
CPU    0: STEP CPU TIME=    0.45 TOTAL CPU TIME=       0.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME=       0.7 SECONDS, CPU UTILIZATION IS  78.26%

      -------------
      GUESS OPTIONS
      -------------
      GUESS =HUCKEL          NORB  =    0       NORDER=    0
      MIX =    F       PRTMO =    F       PUNMO =    F
      TOLZ  = 1.0E-08       TOLE  = 1.0E-05
      SYMDEN=    F       PURIFY=    F

INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 2603952 WORDS.

STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS=       600
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 90
NUMBER OF LINEARLY DEPENDENT MOS DROPPED=    0
TOTAL NUMBER OF MOS IN VARIATION SPACE=    510

SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
38 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
   7=A       8=A       9=A    10=A    11=A    12=A    13=A
14=A    15=A    16=A    17=A    18=A    19=A    20=A
21=A    22=A    23=A    24=A    25=A    26=A    27=A
28=A    29=A    30=A    31=A    32=A    33=A    34=A
35=A    36=A    37=A    38=A    39=A    40=A    41=A
42=A    43=A    44=A    45=A    46=A    47=A    48=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU    0: STEP CPU TIME=    0.78 TOTAL CPU TIME=       1.3 ( 0.0 MIN)
TOTAL WALL CLOCK TIME=       2.3 SECONDS, CPU UTILIZATION IS  57.64%

      ***************************************
      *  LMO ENERGY DECOMPOSITION ANALYSIS  *
      *    - PEIFENG SU AND HUI LI -    *
      ***************************************

ERROR: MONOMER MULTIPLICITY IS WRONG

新手

对多重度的设定，不知道应该怎么改

求老师指教

作者
Author: sobereva 时间: 2015-5-13 20:02
你的$ECP定义有问题，和$data里面都不对着。
自旋多重度倒是没错

作者
Author: gaolei0915 时间: 2015-5-13 20:19

sobereva 发表于 2015-5-13 20:02
你的$ECP定义有问题，和$data里面都不对着。
自旋多重度倒是没错

哦，粗心了，改过了，但是输出文件中还是提示MONOMER MULTIPLICITY IS WRONG

作者
Author: sobereva 时间: 2015-5-13 20:47
感觉像是LMOEDA的bug，按理说自旋多重度是没毛病的，电子数都是偶数，自旋多重度都为1是合理的。
可以发邮件问问LMOEDA模块的作者苏培峰，或者查查源代码，看看是怎么判断成wrong的。

作者
Author: gaolei0915 时间: 2015-5-14 20:36

sobereva 发表于 2015-5-13 20:47
感觉像是LMOEDA的bug，按理说自旋多重度是没毛病的，电子数都是偶数，自旋多重度都为1是合理的。
可以发邮 ...

麻烦您告诉我一下如何联系吧，麻烦您了

作者
Author: sobereva 时间: 2015-5-14 23:55
应该是这个，我没联系过他
supi@xmu.edu.cn

作者
Author: gaolei0915 时间: 2015-5-15 08:31

sobereva 发表于 2015-5-14 23:55
应该是这个，我没联系过他

好的，我联系试试，谢谢您

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