[molpro-user] DF-LCCSD(T) problem: crash with larger basis set
Jörg Saßmannshausen
j.sassmannshausen at ucl.ac.uk
Tue Feb 12 09:49:57 GMT 2013
Dear all,
I am currently trying to perform some single point DF-LCCSD(T) calculations on
an organometallic compound.
At the DF-LCCSD(T)/cc-pVDZ level of theory, the calculation runs smooth
without any problems and I get my single point energy.
However, when I am trying to run the same calculation at the DF-LCCSD(T)/cc-
pVTZ level, the calculation crashes in the CCSD part:
Minimum memory for LCCSD: 38.40 MW, used: 200.00 MW, max: 389.90 MW
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1
VAR(S) VAR(P) DIIS TIME
1 2.00665126 -2.99296600 -941.60036694 0.05725124
-2.92306557 0.11D-01 0.16D-01 1 1 4454.17
2 2.00663902 -5.22692889 -943.83432983 -2.23396289
0.00001279 0.53D-03 0.65D+00 2 2 4521.51
3 2.00603281 -5.22667989 -943.83408083 0.00024900
0.00001475 0.57D-03 0.65D+00 3 3 4585.54
4 2.00602946 -5.25966260 -943.86706354 -0.03298271
0.00002130 0.10D-02 0.66D+00 4 4 4649.57
5 2.00442950 -5.43585382 -944.04325475 -0.17619122
0.00008619 0.55D-03 0.71D+00 5 5 4713.17
6 2.00450932 -5.15168470 -943.75908563 0.28416912
0.00002367 0.10D-02 0.65D+00 6 6 4780.77
7 12750.36999404 -5.75382440 -944.36122534 -0.60213970
0.47490011 0.73D-03 0.84D+00 6 1 4850.68
UNREASONABLE NORM. CALCULATION STOPPED
Norm of t1 vector: 13.76970764 S-energy: 0.00001516
Norm of t2 vector: 112.07035801 P-energy: -2.99387560
?ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN BE AVOIDED USING
THE NOCHECK OPTION.
RESULTS
=======
LCCSD singles energy -0.003213334121
LCCSD singlet pair energy -2.848042961511
LCCSD triplet pair energy -3.097983757676
LCCSD strong pair energy -5.750611063722
LMP2 close pair energy -0.110540018435
LMP2 weak pair energy -0.082516374676
LMP2 distant pair energy -0.002359262354
Reference energy -938.607400937737
LCCSD correlation energy -5.949240053308
!LCCSD total energy -944.556640991046
Program statistics:
Available memory in ccsd: 198929165
Min. memory needed in ccsd: 38401396
Max. memory used in ccsd: 199999901
? Error
? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in ccsd_loc
My input file is like that (minus the coordinates):
memory,200,m
SET,CHARGE=1 !charge of the molecule is +1
! SET,ZSYMEL=NOSYM ! turn off symmetry
geomtyp=xyz
geometry
45
[ ... ]
gdirect !direct calculations
hf,maxit=300
hf,direct
basis=cc-pVTZ !cc-pVTZ basis set for all elements
hf !Perform HF calculation
DF-lccsd(t) !Perform L-CCSD(T) calculation with density fitting
I am currently trying to run a pure LCCSD with the same basis set but I was
running out of scratch space. :-(
Is there something wrong with my input or is there a 'problem' with the
molecule. The geometry has been calculated at the M11/6-311G(d,p) level of
theory and a frequency calculation indicates a minimum on the PES. However, I
got to admit, I am not really trusting the DFT calculations here and hence the
CCSD(T) calculation. It is a closed shell compound with Al as the metal.
Does anybody got an idea here?
All the best from a cold London
Jörg
--
*************************************************************
Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street
London
WC1H 0AJ
email: j.sassmannshausen at ucl.ac.uk
web: http://sassy.formativ.net
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