Hi All,
I am trying to compute the excited states, 5 (I tried less than that as well), of a molecule using COSMO solvation. The idea is to do the calculations in H2O, as I need it as a solvent. However, I keep encountering this error:
======== (gen.) F MATRIX MODULE ========
calculating 5 LE0 * B * RE0 transformations
Fatal I/O error in CC_RDRSP:
An error occured while opening file CCX0--1--1---0
type,index :X0 0
unit number : 18
iostat : 29
========================
internal module stack:
------------------------
ricc2
cc_rspdrv
cc_rspvec
========================
Fatal I/O error in CC_RDRSP.
ricc2 ended abnormally
My control file is this:
$lastdiag
$freeze
implicit core= 39 virt= 0
$ricore 100
$maxcor 400 MiB per_core
$cdspectrum nm
$spectrum nm
$denconv 1d-7
$ricc2
cc2
$scfiterlimit 100
$coord file=coord
$scfconv 7
$grad file=gradient
$optimize
internal off
redundant off
cartesian on
global off
$symmetry c1
$tmole
$basis file=basis
$atoms
basis =ma-def2-SVP
cbas =aug-cc-pVDZ
$scfdamp start=0.700 step=0.050 min=0.100
$operating system unix
$cbas file=auxbasis
$excitations
irrep=a nexc=5
spectrum states=all operators=diplen,qudlen,angmom,dipvel
exprop relaxed states=all
$response
fop relaxed
$closed shells
a 1-118 ( 2 )
$scfdump
$scfdiis
$scforbitalshift automatic=.1
$energy file=energy
$rundimensions
natoms=43
$cosmo_atoms
#radii in Angstrom units
o 29-31,34-37 \
radius=1.72
s 28-28,33 \
radius=2.16
h 7-8,11,14-15,22,24,26-27,32 \
radius=1.3
n 16-17 \
radius=1.83
c 1-6,9-10,12-13,18-21,23,25 \
radius=2.0
$cosmo_out file=carmoisine.cosmo
$cosmo
epsilon=78.4
rsolv=1.3
refind=1.333
cosmorel state=(x)
$cosmo_correlated
$scfmo file=mos
$end
I am not sure what the source of error is and how to fix it.
Thank you.
