Hi,
I have been trying to do a geometry optimisation on Turbomole 5.10, followed by frequency analysis on the 1st excited state of pyrazine using the sto-3g hondo basis set. However, on one server I receive the following error when I try to run the calculation:
convgrep will be taken out of the TURBODIR directory
dscf ended abnormally
program stopped.
PGFIO-F-211/OPEN/unit=9/invalid file name.
File name =
In source file cc3idxio.f, at line number 219
0 0x1147a89
1 0x6d616e20656c6966
Error: segmentation violation
rax 2064696c61766e71, rbx 00000000000000d3, rcx 0000000000000001
rdx 0000000000000000, rsp 00007fffbcd0d6d0, rbp 00007fffbcd0d700
rsi 0000000000000000, rdi 00007fffbcd0cf50, r8 fffffffffffffffb
r9 00000000011e7da0, r10 0000000000000000, r11 0000000000000246
r12 0000000000000000, r13 0000000000000001, r14 0000000000000015
r15 0000000000017a00
0 0x115dcc4
Aborted
If I try the same calculation on my other server I receive the following error:
convgrep will be taken out of the TURBODIR directory
dscf ended normally
*** glibc detected *** double free or corruption (!prev): 0x000000001612c570 ***
forrtl: error (76): IOT trap signal
I've tried using a range of auxiliary basis sets and allocating different amounts of memory but I receive the same errors everytime.
Here is the control file:
$title
$operating system unix
$symmetry c1
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
c 1-4 \
basis =c sto-3g hondo \
cbas =c def2-TZVPP
n 5-6 \
basis =n sto-3g hondo \
cbas =n def2-TZVPP
h 7-10 \
basis =h sto-3g hondo \
cbas =h def2-TZVPP
$basis file=basis
$rundimensions
dim(fock,dens)=613
natoms=10
nshell=22
nbf(CAO)=34
nbf(AO)=34
dim(trafo[SAO<-->AO/CAO])=34
rhfshells=1
nt1amt=273
$scfmo file=mos
$closed shells
a 1-21 ( 2 )
$scfiterlimit 30
$scfconv 8
$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 300
$denconv 0.10000000E-06
$cbas file=auxbasis
$tmpdir /scratch/070313s1sto3g/
$ricc2
cc2
geoopt model=cc2 state=(a 1)
$excitations
irrep=a nexc=1
exprop states=all operators=diplen,qudlen
$actual step ricc2
$orbital_max_rnorm 0.90371187137540E-06
$last SCF energy change = -259.33169
$dipole from dscf
x -0.00001189469133 y -0.00001289816132 z 0.00002971706004 a.u.
| dipole | = 0.0000877167 debye
$excitation_energies_CCS_____1^a___ file=exstates
$excitation_energies_CC2_____1^a___ file=exstates
$t2_norm_of_re0_CC2_____1^a___ file=exstates
$t2_norm_of_le0_CC2_____1^a___ file=exstates
$<le0|re0>-overlap_CC2_____1^a___ file=exstates
$<le01|re01>-overlap_CC2_____1^a___ file=exstates
$<le02|re02>-overlap_CC2_____1^a___ file=exstates
$end
I've been able to run this calculation absolutely fine with other basis sets, the problem seems to be just with sto-3g hondo. Does anyone have any suggestions for how I can get this geometry optimisation for the excited state to run?
Thanks in advance for your help.
