# [molpro-user] LT-DF-LCC2 problem

Attila Bende attlbende at gmail.com
Wed Mar 23 14:47:06 GMT 2011

```Dear Molpro Users,

I tried to run the test job file (page 231 from the manual) for the
five lowest singlet excited states of water molecule using the
LT-DF-CC2 method.
Unfortunately, after the DF-CIS calculation my test job fails.
Can somebody help me?

Many thanks
Attila

Here is the last few row of my output:
_____________________________________________________
------------------------------------------------
-------- TIME FOR DF-CIS =      0.02 sec--------
------------------------------------------------
nstates_eom=                     5
DO MULTIDOM!
ioff_W=                     0

symmetry=1, deleted functions    5 of   24

Thresholds for DF-LCC2 LR:  THRAO= 1.0D-10 THRMO= 1.0D-09 THROV=
1.0D-12 THRSW= 1.0D-05 THRPROD= 1.0D-09

Fitting basis: CC-PVDZ-MP2FIT
Number of fitting functions:               84
Number of blocks in AO basis:               1
Minimum block size:                        24
Maximum block size:                        24
Average block size:                        24
Number of groups in AO basis:               7
Number of shells in AO basis:              24

ioff_updom_LT=                   118
n_q=                     3
reserved:   8113.00000000000                          6                  2750
2

LTDFLCC2 FOR  5 SINGLET EXCITED STATES OF SYMMETRY 1    ST  1  2  3  4  5

5 DF-CIS vector(s) will be used in Pspace
omegamin,omegamax=  0.244156173720764       0.670336722451001
determine 1 Laplace point!
Time for ea-ei and sort=      0.00
R_interval=   15.4843480607052
*fordeck laplace_points \$Revision: 2008.3 \$
starting guesses: Hackbusch, JCP, 129, 044112 (2008)
-----   START SIMPLEX   -----
funct=  4.299429362159502E-003

SIMPLEX final minimum  =         0.004299429   convergence =
0.40E-15 in     52 iterations

exp.fact.           weights
SIMPLEX              0.27396           0.80590
determine Laplace points!
Time for ea-ei and sort=      0.00
R_interval=   15.4843480607052
*fordeck laplace_points \$Revision: 2008.3 \$
starting guesses: Hackbusch, JCP, 129, 044112 (2008)
-----   START SIMPLEX   -----
funct=  8.686642373359973E-007

SIMPLEX final minimum  =         0.000000869   convergence =
0.00E+00 in    400 iterations

exp.fact.           weights
SIMPLEX              0.11415           0.30312
SIMPLEX              0.70719           0.97571
SIMPLEX              2.51656           3.15502
len_exdominf=                     0                     0
changes in domains (1:from old, 2:from new)
2.1   0.000
3.1   0.000
4.1   0.000
5.1   0.000
in multi_save_olddom
ioff_W=                  3330
len_exdominf=                     0                     0
changes in domains (1:from old, 2:from new)
2.1   0.000
3.1   0.000
4.1   0.000
5.1   0.000
in multi_save_olddom
ioff_W=                  3330
len_exdominf=                     0                     0
changes in domains (1:from old, 2:from new)
2.1   0.000
3.1   0.000
4.1   0.000
5.1   0.000
in multi_save_olddom
ioff_W=                  3330
len_exdominf=                     0                     0
changes in domains (1:from old, 2:from new)
2.1   0.000
3.1   0.000
4.1   0.000
5.1   0.000
in multi_save_olddom
ioff_W=                  3330
len_exdominf=                     0                     0
changes in domains (1:from old, 2:from new)
2.1   0.000
3.1   0.000
4.1   0.000
5.1   0.000
in multi_save_olddom
ioff_W=                  3330
energ_f=  0.570336722451001
len_exdominf=                     0                     0
reserve   3330.00000000000        3340.00000000000

Iter. Vector     |HC-EC|         E_new-E_old   Excitation energy
Total energy

Size of doubles vector                          0.000  B
FULLD=                     2
set state=                     2
nstrong1,ioff_eomdomd=                     0                     0

Number of N-1 electron functions:               4
Number of N-2 electron functions:               0
Number of singly external CSFs:                96
Number of included doubly external CSFs         0
Number of neglected doubly external CSF         0
Total number of included CSFs:                 97
NBatch in df_llcc2_membatch=  1
n_jpair=                     0

symmetry=1, deleted functions    5 of   24
0:0:nga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:0 hostname:aragon08 pid:31796):ARMCI DASSERT fail.
armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
3:3:nga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:3 hostname:aragon08 pid:31799):ARMCI DASSERT fail.
armci.c:ARMCI_Error():260 cond:0
3: ARMCI aborting 0 (0).
___________________________________________________________________________________

--
Dr. Bende Attila (PhD)
Senior Researcher II

***********************************************************************
National Institute of R&D of Isotopic and Molecular Technology
Str. Donath nr.65-103, C.P.700
Cluj-Napoca, R-400293, Romania
Phone:+40-264-584037, ext. 216, Fax: +40-264-420042
e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
Web: http://www.itim-cj.ro/~bende/index.html
http://www.researcherid.com/rid/A-6539-2008
***********************************************************************
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