Hello,
I'm using TM6.6(don't have a higher version) to calculate the excited state energy and oscillator strength with ADC(2)/COSMO/def2-TZVP. But I have one problem.
It always crashes when the ricc2_omp to calculate the part of "CALCULATION OF COUPLED CLUSTER RESPONSE PROPERTIES", and there is no error information on the ricc2.out file. And if I restart the ricc2 calculation or do a new calculation from dscf, it will crash at the same point.
And sometimes on the error file of system, I can find this information:"bin/em64t-unknown-linux-gnu_smp/ricc2: line 39: 30867 Segmentation fault (core dumped) $TURBODIR/bin/`sysname`/ricc2_omp ", but this error doesn't always appear when crashes. Most time there is no any error information in the system error file.
I think there is no mistake in my input file, because I changed the basis set to def-SV(P), and ricc2 ended normally. And, in the gas phase, there is no problem.
This is the last part of ricc2.out:
======== LINEAR CC RESPONSE SOLVER ========
threshold for convergence: 0.32E-01
maximum number of simultaneous jacoby matrix transformations: 1
summary of start vectors generation:
-------------------------------------------
type of solution vectors : l0o
symmetry : a
number of vectors requested : 1
number of vectors generated : 1
-------------------------------------------
Iter #Vectors time (min) max. residual
--------------------------------------------
COSMO cphf update
this is my contronl file:
$cosmo
epsilon= 4.711
rsolv= 1.30
refind= 1.4459
cosmorel state=(x)
$cosmo_atoms
# radii in Angstrom units
n 1,11,23,35 \
radius= 1.8300
c 2-5,7-10,12-19,22,24-30,33-34,36-42 \
radius= 2.0000
o 6,20-21,31-32,43 \
radius= 1.7200
h 44-79 \
radius= 1.3000
# nofast
$cosmo_out file=out.ccf
$cosmo_correlated
$title
br-adc2-solvent
$operating system unix
$symmetry c1
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
n 1,11,23,35 \
basis =n def2-TZVP \
cbas =n def2-TZVP
c 2-5,7-10,12-19,22,24-30,33-34,36-42 \
basis =c def2-TZVP \
cbas =c def2-TZVP
o 6,20-21,31-32,43 \
basis =o def2-TZVP \
cbas =o def2-TZVP
h 44-79 \
basis =h def2-TZVP \
cbas =h def2-TZVP
$basis file=basis
$rundimensions
dim(fock,dens)=1560450
natoms=79
nshell=617
nbf(CAO)=1764
nbf(AO)=1549
dim(trafo[SAO<-->AO/CAO])=2194
rhfshells=1
$scfmo file=mos
$scfiterlimit 50
$scfconv 7
$thize 0.10000000E-04
$thime 5
$scfdamp start=0.300 step=0.050 min=0.100
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal on
redundant on
cartesian off
global off
basis off logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$lock off
$maxcor 10000
$denconv 0.10000000E-06
$cbas file=auxbasis
$ricc2
adc(2)
$excitations
irrep=a multiplicity= 1 nexc= 4 npre= 4 nstart= 4
exprop relaxed states=all
spectrum states=all operators=diplen,qudlen
$response
fop relaxed
$closed shells
a 1-155 ( 2 )
$last step define
$end
I don't know how to solve this problem, can anyone help me with this.
Thank you in advance.