1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
|
*COMDECK SIZES
************************************************************************
* THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC.
*
* THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET:
* MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS)
* MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS.
* MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS)
* MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS)
* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
*
PARAMETER (MAXHEV=50, MAXLIT=60)
PARAMETER (MAXTIM=3600, MAXDMP=3600)
PARAMETER (ISYBYL=0)
*
************************************************************************
*
* THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER
*
************************************************************************
*
* ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS
*
* NAME DEFINITION
* NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED.
* MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED.
* MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION.
* N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED.
* MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX.
* MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED.
* MAXHES AREA OF HESSIAN MATRIX
* MAXALL LARGER THAN MAXORB OR MAXPAR.
************************************************************************
PARAMETER (VERSON=7.01D0)
PARAMETER (NUMATM=MAXHEV+MAXLIT)
PARAMETER (MAXORB=4*MAXHEV+MAXLIT)
PARAMETER (MAXPAR=3*NUMATM)
PARAMETER (MAXBIG=MAXORB*MAXORB*2)
PARAMETER (N2ELEC=(50*MAXHEV*(MAXHEV-1)+10*MAXHEV*MAXLIT
+ +(MAXLIT*(MAXLIT-1))/2))
PARAMETER (MAXHES=(MAXPAR*(MAXPAR+1))/2,MORB2=MAXORB**2)
PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2)
PARAMETER (MAXPR=6*MAXORB)
PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT)
PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60)
PARAMETER (MESP=50000)
PARAMETER (LENABC=400)
PARAMETER (LENAB2=LENABC*(LENABC+5))
PARAMETER (NPPA = 1082, MAXNSS = 500)
PARAMETER (MAXDEN=10*MAXHEV+MAXLIT)
*
PARAMETER (IGREEN=600000)
************************************************************************
*DECK MOPAC
|
