Hi there,
I am trying to calculate ccsd(t)/aug-cc-pVQZ single point energy for a small molecule.
First I ran dscf (worked well) followed by ccsdf12 (still running).
Looking at ccsdf12 output file, I got this bizarre statement. A snap of the output is given below,
++ Starting calculation of pair energies.++
Total noinv-RI-MP2-F12/A contr.: -0.081634802627
Positive pair energy detected: 110.41930994654157E-04
Positive pair energy detected: 220.11159410834232E-05
Positive pair energy detected: 370.28960788488212E-05
Positive pair energy detected: 460.74514191790383E-06
=============== Warning ===================
There is at least one positive pair energy
in the explicitly correlated part!
The positive pair energies are set to NaN.
===========================================
Total fixed-RI-MP2-F12/A contr.: NaN
CAREFUL!
We have computed a crappy correlation
energy! Amplitudes are not stored!!!
In order to be able to check what could be
going on, we continue until the energy is
printed... Check your basis sets!
Total noinv-RI-MP2-F12/B contr.: -0.077050407447
Positive pair energy detected: 110.16344501857815E-03
Positive pair energy detected: 220.47808455928281E-05
Positive pair energy detected: 290.12783358776923E-03
Positive pair energy detected: 370.19127225718180E-03
Positive pair energy detected: 460.18193945420737E-04
=============== Warning ===================
There is at least one positive pair energy
in the explicitly correlated part!
The positive pair energies are set to NaN.
===========================================
Total fixed-RI-MP2-F12/B contr.: NaN
CAREFUL!
We have computed a crappy correlation
energy! Amplitudes are not stored!!!
In order to be able to check what could be
going on, we continue until the energy is
printed... Check your basis sets!
time in mp2 energy cpu: 0.17 sec wall: 0.00 sec ratio: 63.4
time in mp2 (NRG) cpu: 4.48 sec wall: 0.07 sec ratio: 63.9
time in mp2 (all) cpu: 17 min 48 s wall: 0 min 21 s ratio: 51.2
**********************************************************************
* the CCSD(F12*) approximation will be used *
**********************************************************************
time in resort(f12) cpu: 4.71 sec wall: 4.78 sec ratio: 1.0
threshold for screening of F12 V intermediate: 0.45E-17
time in Vijmn cpu: 1 d 17 h 43 min wall: 0 d 0 h 42 min ratio: 59.3
time in Vijmn->Vijkl cpu: 0.33 sec wall: 0.32 sec ratio: 1.0
Calculate additional intermediates for fixed geminal coefficients
time in c*V contr. cpu: 24.61 sec wall: 0.93 sec ratio: 26.5
time in r12 t-amp. cpu: 19.58 sec wall: 1.25 sec ratio: 15.7
time in 3idx,ccsdint cpu: 6 min 48 s wall: 0 min 23 s ratio: 18.0
Calculate integrals (ia|jb) for MP2 start guess
**********************************************************************
* *
* RHF energy : -132.2965497240 *
* correction to HF from CABS singles : -0.0012818953 *
* corrected RHF energy : -132.2978316193 *
* *
* MP2 correlation energy (doubles) : -0.6051224995 *
* fixed-RI-MP2-F12/2B [F+K] contr. : NaN *
* total correlation energy : NaN *
* *
* Final MP2-F12 energy : NaN *
* (MP2 energy w/o F12, CABS singles : -132.9016722235) *
* *
* E(S) = -0.4039616899 E(T) = -0.2011608096 *
* E(OS) = -0.4710152931 E(SS) = -0.1341072064 *
* F12(S) = NaN F12(T) = -0.0046820586 *
* F12(OS)= NaN F12(SS)= -0.0031213724 *
* *
* SCS-MP2-F12 energy : NaN *
* (SCS-MP2 energy w/o F12 : -132.9064704779) *
* (computed with C(OS) = 1.2000 and C(SS) = 0.3333) *
* *
* SOS-MP2-F12 energy : NaN *
* (SOS-MP2 energy w/o F12 : -132.9088696051) *
* (computed with C(OS) = 1.3000) *
* *
* Norm of MP1 T2 amplitudes : 0.2220257492 *
* *
**********************************************************************
time in ccsdint cpu: 1 d 18 h 2 min wall: 0 d 0 h 43 min ratio: 58.6
**************************************************************************
* *
* OPTIMIZATION OF THE GROUND STATE CLUSTER AMPLITUDES *
* *
**************************************************************************I am also sharing the control file.
$title
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
basis =aug-cc-pVQZ
cabs =aug-cc-pVQZ
cbas =aug-cc-pVQZ
jkbas =aug-cc-pVQZ
$basis file=basis
$scfmo file=mos
$closed shells
a 1-10 ( 2 )
$scfiterlimit 30
$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
$maxcor 500 MiB per_core
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$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
$denconv 0.10000000E-06
$rir12
ansatz 2
ccsdapprox ccsd(f12*)
no_f12metric
r12model B
comaprox F+K
cabs svd 1.0000E-08
examp fixed noflip
corrfac LCG
cabsingles on
$lcg
nlcg 6
slater 1.4000
$ricc2
ccsd(t)
$rundimensions
natoms=7
nbf(CAO)=485
nbf(AO)=390
$actual step ccsdf12
$last SCF energy change = -.45088200E-09
$charge from dscf
-0.000 (not to be modified here)
$dipole from dscf
x -0.00000000000002 y 0.52841373220459 z 1.29921323297381 a.u.
| dipole | = 3.5649802707 debye
$cabs file=auxbasis
$jkbas file=auxbasis
$cbas file=auxbasis
$last CCSD(T) energy change= -.68838301
$orbital_max_rnorm 0.22364354438859E-05
$end
What is the source of this problem, and what is the solution?
Thanks in advance.
Prasanta
