CCL:G: BSSE problem
- From: angelo vargas <vargas^_^chem.ethz.ch>
- Subject: CCL:G: BSSE problem
- Date: Sun, 20 Nov 2005 14:26:16 +0100
Sent to CCL by: angelo vargas [vargas*_*chem.ethz.ch]
Dear cclers
I have a problem when I try to calculate bsse for the interaction
between trifluoroacetone and trimethilammonium ion. The calculation for
the trimethylammonium ion works but when I try to calculate the same
for
trifluoroacetone it doesn't.
the input is
$RunGauss
# MP2/Aug-cc-pVDZ Opt=Z-matrix Guess=Indo SCF=tight massage gfinput
gfprint IOP(6/7=3) pop=full
Calcolo
!
!
!
!interaction between trimethylammonium ion and trifluoro acetone
!
0 1
c
c 1 cc2
c 1 cc3 2 ccc3
f 2 fc4 1 fcc4 3 dih4
f 2 fc5 1 fcc5 3 dih5
f 2 fc6 1 fcc6 3 dih6
o 1 oc7 2 occ7 5 dih7
h 3 hc8 1 hcc8 7 dih8
h 3 hc9 1 hcc9 7 dih9
h 3 hc10 1 hcc10 7 dih10
n 7 2.82266 1 132.681 3 -179.82
c 11 1.49578 7 113.497 1 -63.89
c 11 1.49577 7 113.175 1 64.357
c 11 1.49649 7 95.056 1 -179.82
h 11 1.04005 7 11.518 1 -0.61
h 12 1.09746 11 108.708 14 57.964
h 12 1.09826 11 108.484 14 -61.84
h 12 1.09644 11 108.752 14 178.067
h 13 1.09645 11 108.751 12 56.946
h 13 1.09826 11 108.485 12 -63.15
h 13 1.09746 11 108.706 12 177.052
h 14 1.09826 11 108.571 12 62.516
h 14 1.09720 11 108.685 12 -57.60
h 14 1.09720 11 108.683 12 -177.37
cc2 1.550892
cc3 1.493784
ccc3 116.263
fc4 1.362949
fcc4 110.618
dih4 179.733
fc5 1.346107
fcc5 110.533
dih5 60.178
fc6 1.346139
fcc6 110.499
dih6 -60.739
oc7 1.230561
occ7 118.122
dih7 -119.819
hc8 1.095608
hcc8 110.000
dih8 -0.288
hc9 1.102232
hcc9 109.199
dih9 121.322
hc10 1.102172
hcc10 109.241
dih10 -121.963
11 Nuc 0.0
12 Nuc 0.0
13 Nuc 0.0
14 Nuc 0.0
15 Nuc 0.0
16 Nuc 0.0
17 Nuc 0.0
18 Nuc 0.0
19 Nuc 0.0
20 Nuc 0.0
21 Nuc 0.0
22 Nuc 0.0
23 Nuc 0.0
24 Nuc 0.0
The output ends this way:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -488.590793281 A.U. after 13 cycles
Convg = 0.9757D-08 -V/T = 2.0018
S**2 = 0.0000
ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn=
5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Warning: off-atom basis functions, so minimal bfn integration tests
in XC quadrature.
Range of M.O.s used for correlation: 8 370
NBasis= 370 NAE= 28 NBE= 28 NFC= 7 NFV= 0
NROrb= 363 NOA= 21 NOB= 21 NVA= 342 NVB= 342
**** Warning!!: The largest alpha MO coefficient is 0.70613767D+02
Disk-based method using ON**2 memory for 21 occupieds at a time.
Estimated scratch disk usage= 2073594272 words.
Actual scratch disk usage= 2072878496 words.
JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Logic failure, MDV= 4335045 NBuf= -3 but FulOut=F.
Error termination via Lnk1e in /usr/local/api/g03/l906.exe at Sun Nov
6 17:15:35 2005.
Job cpu time: 0 days 1 hours 16 minutes 57.1 seconds.
File lengths (MBytes): RWF= 15900 Int= 0 D2E= 0 Chk=
4 Scr= 1
Segmentation fault (core dumped)
Note that I am using the massage keyword with G03. I am relaxing the
trifluoroacetone in presence of the basis of the trimethyl ammonium
ion.
The same calculation with B3LYP 6-31Gdp ends all right. Other similar
calcualtions have converged when using guess=indo, but this one does
not.
Any help is appreciated
Angelo