Dear all,
Hi. I have a problem in part of CCSD/avDZ calculation of coronene. you can find the control and ricc2 files as follow. Any help will be appreciated. Thanks in advanced.
Best Wishes
Zahra
ricc2 file:
......
*********************************************************************
* no explicit correlation will be included *
*********************************************************************
time in 3idx,ccsdint cpu: 4 min 43 s wall: 0 min 16 s ratio: 17.4
Calculate integrals (ia|jb) for MP2 start guess
*********************************************************************
* *
* RHF energy : -916.0247325178 *
* MP2 correlation energy (doubles) : -3.1786249529 *
* *
* Final MP2 energy : -919.2033574707 *
* *
* E(S) = -1.8238833272 E(T) = -1.3547416257 *
* E(OS) = -2.2754638691 E(SS) = -0.9031610838 *
* *
* SCS-MP2 energy : -919.0563428553 *
* (computed with C(OS) = 1.2000 and C(SS) = 0.3333) *
* *
* SOS-MP2 energy : -918.9828355476 *
* (computed with C(OS) = 1.3000) *
* *
* Norm of MP1 T2 amplitudes : 0.6501306440 *
* *
*********************************************************************
time in ccsdint cpu: 36 min 37 s wall: 1 min 54 s ratio: 19.3
**************************************************************************
* *
* OPTIMIZATION OF THE GROUND STATE CLUSTER AMPLITUDES *
* *
**************************************************************************
threshold for screening of BF intermediate: 0.63E-14
start CCSD from scratch because restart not enabled
Iter. CCSD energy Norm(Omega) Norm(t1) Norm(t2) cpu wall
...........................................................................
1 -919.1204790735 0.7477644455 0.00000 0.66526 2096.83 113.19
2 -1030.5355327876**************** 0.09441 0.69025 2137.49 115.06
3 -646.7363885879**************** 0.09442 0.66783 1873.58 100.95
4 -801.5407834422**************** 0.09442 0.66782 1570.03 85.62
5 -264.3479111886**************** 0.09442 0.66782 1515.94 82.60
6 -1117.0047248674**************** 0.09442 0.66781 1575.62 88.02
7 -967.4950114565**************** 0.09442 0.66776 1658.22 91.50
8 -475.8218853297**************** 0.09442 0.66773 1619.25 89.72
9 -819.4582433228**************** 0.09442 0.66772 1655.41 90.93
10 -491.8821708884**************** 0.09442 0.66771 1662.22 92.51
11 -918.5919968847**************** 0.09442 0.66770 1647.96 91.16
12********************************** 95.85110********** 2281.88 123.35
13********************************** 91.42496********** 2185.26 119.80
14********************************** 91.06986********** 2157.05 117.43
15********************************** 89.05600********** 2087.06 113.65
16********************************** 69.46799********** 2258.32 123.63
17********************************** 59.38561********** 2152.83 118.76
18********************************** 59.00942********** 2098.68 118.35
19********************************** 49.60219********** 2137.11 121.78
20********************************** 63.27890********** 2195.68 123.95
21********************************** 67.53374********** 2217.85 120.41
22********************************** ******************** 2474.62 134.30
23********************************** ******************** 2261.18 123.25
24********************************** ******************** 2219.20 121.89
25********************************** ******************** 2262.90 124.21
26********************************** ******************** 2523.75 138.20
27********************************** ******************** 2616.72 142.44
28********************************** ******************** 2351.70 130.72
29********************************** ******************** 2195.63 127.23
30********************************** ******************** 2172.46 123.41
31********************************** ******************** 2379.40 128.73
32********************************** ******************** 2214.77 121.08
33********************************** ******************** 2207.50 122.85
34********************************** ******************** 2320.75 128.12
35********************************** ******************** 2301.33 126.67
36********************************** ******************** 2383.72 131.66
37********************************** ******************** 2262.34 126.42
38********************************** ******************** 2224.60 125.56
39********************************** ******************** 2213.26 125.91
40********************************** ******************** 2562.39 142.51
41********************************** ******************** 2285.46 126.00
42********************************** ******************** 2236.44 122.44
ZERO PIVOT - MATRIX SINGULAR
control file:
$title
$operating system unix
$symmetry c1
$coord file=coord
$user-defined bonds file=coord
$atoms
c 1-3,5,7-9,11,13-15,17,19,21,23-25,27,29-31,33,35-36 \
basis =c aug-cc-pVDZ \
cbas =c aug-cc-pVDZ
h 4,6,10,12,16,18,20,22,26,28,32,34 \
basis =h aug-cc-pVDZ \
cbas =h aug-cc-pVDZ
$basis file=basis
$rundimensions
dim(fock,dens)=251994
natoms=36
nshell=276
nbf(CAO)=708
nbf(AO)=660
dim(trafo[SAO<-->AO/CAO])=804
rhfshells=1
nt1amt=31428
$scfmo file=mos
$closed shells
a 1-78 ( 2 )
$scfiterlimit 300
$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 off
cartesian on
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 40000
$denconv 0.10000000E-06
$cbas file=auxbasis
$freeze
implicit core= 24 virt= 0
$ricc2
ccsd
conv= 6.00
oconv= 6.00
thrldp= 6.00
mxdiis= 10
maxiter= 150
lindep = 20
$actual step ricc2
$orbital_max_rnorm 0.14212169820939E-02
$last SCF energy change = -916.02473
$charge from dscf
0.000 (not to be modified here)
$dipole from dscf
x 0.00000003889408 y -0.00000000000646 z 0.00000014213873 a.u.
| dipole | = 0.0000003746 debye
$end