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molscat
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README,
README.jkl,
README.v12,
dblas.f,
dblas.f.Z,
dcs_save.f,
diag_eispack.f,
ghm_save.f,
ghm_subs.f,
ghm_vib.f,
ident2disting.f,
lapack.f,
lapack.f.Z,
prbr_save.f,
prbr_vib.f,
read_isigu.f,
restrt.v12.f,
sbe.doc,
sbe_save.f,
sig_save.f,
spline.f,
syminv.f,
test1.input,
test1.v12.out,
test1.v14.out,
test2.input,
test2.v12.out,
test2.v14.out,
test3.f,
test3.input,
test3.v12.input,
test3.v12.out,
test3.v14.out,
test5.f,
test5.input,
test5.v12.out,
test5.v14.out,
test6.input,
test6.v12.out,
test6.v14.out,
test8.input,
test8.v12.out,
test8.v14.out,
timers.f,
timers_c.c,
v12.f,
v14.doc.tar,
v14.f,
v14.f.Z,
version_12.doc,
version_14.doc,
version_14.tutorial,
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&INPUT PRNTLV=3, ISIGPR=1, ISCRU=1, ISAVEU=00,
LABEL=' TEST MOLSCAT -- ITYPE=2 MOCK-UP ',
URED=20.,
RMIN=0.5, IRMSET=8,RMAX=10., IRXSET=1,
INTFLG=8, STEPS=5., RVFAC=1.05, RMID= 0.0, DRAIRY=-1.0, TOLHI=1.05,
NNRG=2, ENERGY=1250., 1000.,
JTOTL=10,JTOTU=40, JSTEP=10, LASTIN=0,
&END
&BASIS ITYPE=22, BE=30., WE=1200.,
NLEVEL= 6, JLEVEL=0,0, 2,0, 4,0, 6,0, 0,1, 2,1,
JZCSMX=2,
&END
&POTL MXSYM=6, LAMBDA=0,0,0, 2,0,0, 0,1,1, 2,1,1, 0,1,0, 2,1,0,
NTERM=2,1, 2,1, 1,1,
NPOWER=-12, -6, -6, -12, -6, -6, -12, -12,
A=1., -2., -0.2, 1.1, -2.2, -0.4, 0.1, 0.01,
RM=3.5, EPSIL=50.,
&END
&INPUT PRNTLV=3, ISIGPR=1, ISCRU=1, ISAVEU=00,
LABEL=' TEST MOLSCAT -- ITYPE=2 MOCK-UP -- * IOS *',
URED=20.,
RMIN=0.5, IRMSET=8,RMAX=10., IRXSET=1,
INTFLG=-1, NGMP=18,1,22, TOL=.002,
INTFLG=8, STEPS=5., RVFAC=1.05, RMID= 0.0, DRAIRY=-1.0, TOLHI=1.05,
NNRG=1, ENERGY=1250.,
JTOTL=10,JTOTU=40, JSTEP=10, LMAX=11, LASTIN=0,
&END
&BASIS ITYPE=22, BE=30., WE=1200.,
NLEVEL= 6, JLEVEL=0,0, 2,0, 4,0, 6,0, 0,1, 2,1,
JZCSMX=2,
ITYPE=102, IOSNGP= 8,
&END
&POTL MXSYM=6, LAMBDA=0,0,0, 2,0,0, 0,1,1, 2,1,1, 0,1,0, 2,1,0,
NTERM=2,1, 2,1, 1,1,
NPOWER=-12, -6, -6, -12, -6, -6, -12, -12,
A=1., -2., -0.2, 1.1, -2.2, -0.4, 0.1, 0.01,
RM=3.5, EPSIL=50.,
&END
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