| http://ccl.net/cca/software/to_do/molscat/test6.input.shtml |
|
CCL test6.input |
&INPUT
LABEL=' TEST ITYPE=26, H2O-HE / MODEL POTL (1 OF 5)',
URED=3.27,
RMIN=0.50, RMAX=5., IRMSET=8,
ISCRU=1, ISIGU=0, ISIGPR=1,
INTFLG=6, STEPS=6.,
NNRG=1, ENERGY=300., IFEGEN=1,
NLPRBR=1, LINE=1,2,1,2,
JTOTL=10, JTOTU=10, PRNTLV=1,
LASTIN=0,
&END
&BASIS ITYPE=26, NLEVEL=5,
&END
0 1 0.0
1.00000000
1 2 37.16377
0.0 0.99999994 0.0
2 1 70.13107
-0.55798006 0.0 0.61426020 0.0 -0.55798006
2 3 95.19337
-0.70710659 0.0 0.0 0.0 0.70710659
2 5 136.55365
-0.43434781 0.0 -0.78910255 0.0 -0.43434781
&POTL MXSYM=9, NTERM=2,8*1, NPOWER=0,-6, 8*0, E=9*-12.,
LAMBDA=0,0, 1,0, 2,0, 2,2, 3,0, 3,2, 4,0, 4,2, 4,4,
A=162754.8, -2., -29296., 1367., 26041., 19531., -26041.,
-9756., 8138., 6510.,
RM=2.9, EPSIL=130.,
&END
&INPUT
LABEL='TEST ITYPE=26, H2O-HE / POTL PROJECTED VIA VRTP (2 OF 5)',
URED=3.27,
RMIN=0.50, RMAX=5., IRMSET=8,
ISCRU=1, ISIGU=0, ISIGPR=1,
INTFLG=6, STEPS=6.,
NNRG=1, ENERGY=300., IFEGEN=1,
NLPRBR=1, LINE=1,2,1,2,
JTOTL=10, JTOTU=10, PRNTLV=1,
LASTIN=0,
&END
&BASIS ITYPE=26, NLEVEL=5,
&END
0 1 0.0
1.00000000
1 2 37.16377
0.0 0.99999994 0.0
2 1 70.13107
-0.55798006 0.0 0.61426020 0.0 -0.55798006
2 3 95.19337
-0.70710659 0.0 0.0 0.0 0.70710659
2 5 136.55365
-0.43434781 0.0 -0.78910255 0.0 -0.43434781
&POTL MXSYM=9, LVRTP=.TRUE., NPT=10, NPS=6,
LAMBDA=0,0, 1,0, 2,0, 2,2, 3,0, 3,2, 4,0, 4,2, 4,4,
RM=2.9, EPSIL=130.,
&END
&INPUT
LABEL=' TEST ITYPE= 6, H2O-HE / MODEL POTL / (3 OF 5) ',
URED=3.27,
RMIN=0.50, RMAX=5., IRMSET=8,
ISCRU=1, ISIGU=0, ISIGPR=1,
INTFLG=7, STEPS=6.,
NNRG=1, ENERGY=300., IFEGEN=1,
NLPRBR=1, LINE=1,2,1,2,
JTOTL=10, JTOTU=11, PRNTLV=1,
LASTIN=0,
&END
&BASIS ITYPE= 6, NLEVEL=5,
&END
0 1 0.0
1.00000000
1 2 37.16377
0.0 0.99999994 0.0
2 1 70.13107
-0.55798006 0.0 0.61426020 0.0 -0.55798006
2 3 95.19337
-0.70710659 0.0 0.0 0.0 0.70710659
2 5 136.55365
-0.43434781 0.0 -0.78910255 0.0 -0.43434781
&POTL LVRTP=.FALSE., MXSYM=9, NTERM=2,8*1, NPOWER=0,-6, 8*0, E=9*-12.,
LAMBDA=0,0, 1,0, 2,0, 2,2, 3,0, 3,2, 4,0, 4,2, 4,4,
A=162754.8, -2., -29296., 1367., 26041., 19531., -26041.,
-9756., 8138., 6510.,
RM=2.9, EPSIL=130.,
&END
&INPUT
LABEL='IOS TEST / H2O-HE / MODEL POTL STD EXPANSION / (4 OF 5)',
URED=3.27,
ISCRU=0, ISIGU=0, ISIGPR=1,
NNRG=1, ENERGY=300.,
INTFLG=-1, NGMP=18,1,22, STEST=.002,
RMIN=0.50, RMAX=5., IRMSET=0,
JTOTL=10, JTOTU=10,
PRNTLV=3, LMAX=6, MMAX=2,
LASTIN=0,
&END
&BASIS ITYPE=106, NLEVEL=5,
IOSNGP=9,3,
&END
0 1 0.0
1.00000000
1 2 37.16377
0.0 0.99999994 0.0
2 1 70.13107
-0.55798006 0.0 0.61426020 0.0 -0.55798006
2 3 95.19337
-0.70710659 0.0 0.0 0.0 0.70710659
2 5 136.55365
-0.43434781 0.0 -0.78910255 0.0 -0.43434781
&POTL LVRTP=.FALSE.,MXSYM=9, NTERM=2,8*1, NPOWER=0,-6, 8*0, E=9*-12.,
LAMBDA=0,0, 1,0, 2,0, 2,2, 3,0, 3,2, 4,0, 4,2, 4,4,
A=162754.8, -2., -29296., 1367., 26041., 19531., -26041.,
-9756., 8138., 6510.,
RM=2.9, EPSIL=130.,
&END
&INPUT
LABEL=' IOS TEST / H2O-HE (MODEL POTL) VIA VRTP ROUTINE / (5 OF 5) ',
URED=3.27,
ISCRU=0, ISIGU=0, ISIGPR=1,
NNRG=1, ENERGY=300.,
INTFLG=-1, NGMP=18,1,22, STEST=.002,
RMIN=0.50, RMAX=5., IRMSET=0,
JTOTL=10, JTOTU=10,
PRNTLV=3, LMAX=6, MMAX=2,
LASTIN=1,
&END
&BASIS ITYPE=106, NLEVEL=5,
IOSNGP=9,3,
&END
0 1 0.0
1.00000000
1 2 37.16377
0.0 0.99999994 0.0
2 1 70.13107
-0.55798006 0.0 0.61426020 0.0 -0.55798006
2 3 95.19337
-0.70710659 0.0 0.0 0.0 0.70710659
2 5 136.55365
-0.43434781 0.0 -0.78910255 0.0 -0.43434781
&POTL MXSYM=0,
RM=2.9, EPSIL=130.,
&END
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