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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
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1.inp
5.51 KB, 下载次数 Times of downloads: 3
输入文件
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1.out
49.49 KB, 下载次数 Times of downloads: 0
输出文件
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发表于 Post on 2015-5-13 18:27:05
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发表于 Post on 2015-5-13 20:02:31
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