Dear Newton-X users,
I have been trying to compute Wigner distributions of Butanal. Somehow, Newton-X throws an error while reading the normal modes calculated using GAMESS. Could anyone please help me with this error?
runx error:
At line 273 of file weight.f90 (unit = 11, file = 'butanal_gauche_ccpVDZ_nmodes.out')
Fortran runtime error: Bad value during floating point read
initiqp_input:
&dat
nact = 2
numat = 13
npoints = 20000
file_geom = "geom"
iprog = 1
file_nmodes = "butanal_gauche_ccpVDZ_nmodes.out"
anh_f = 1
temp = 300.0
ics_flg = "y"
chk_e = 0
prog = 10.1
iseed = -1
nis_mol = 1
nfs_cat = 1
ip_type = 2
do_type = 1
eq_geom = "y"
lvprt = 1
/
Best,
Avijit