problem with Douglas-Kroll calculations
Pawel Dziekonski
pawel.dziekonski at pwr.wroc.pl
Tue Jun 3 13:54:00 BST 2003
hi,
M. 2002.6 on alpha es40, tru64.
my user tries to run Douglas-Kroll calculations but they immediately
fail with following error:
maxrec not big enough in getdefbas
output file is attached. any suggestions?
thanks in advance and regards, Pawel
--
Pawel Dziekonski <pawel.dziekonski at pwr.wroc.pl>, KDM WCSS avatar:0:0:
-> See message headers for privacy policy info.
-------------- next part --------------
Primary working directories: /scratch/dzieko
Secondary working directories: /scratch/dzieko
blaslib=default
mxmblk= 48 mxmbln= 48 ncache= 6912 mindgm= 32 mindgv= 65 mindgc= 24 mindgl= 7 mindgr= 28 noblas=0 nroll=3 minvec=7
default implementation of scratch files=df
Including file /usr/local/molpro-2002.6/lib/molpro-OSF1-i8-2002.6/molproi.rc
***, SN-G-DK.COM cartesian coordinates (XYZ format)
***,SN-G-DK.COM cartesian coordinates (XYZ format)
memory,200,m
basis={
s,H,33.685014,5.094788,1.158786,0.325840
c,1.4,0.0060891,0.0453802,0.2020970,0.5068266
s,H,0.102741
c,1.1,1.0000000
s,H,0.032400
c,1.1,1.0000000
p,H,1.1588,0.3258
c,1.2,0.1877406,0.8878860
p,H,0.1027,0.0324
c,1.2,0.1170730,0.0046714
s,O,5240.6353,782.20480,178.35083,50.815942,16.823562,6.175776,2.418049
c,1.7,0.000937,0.007228,0.036344,0.130600,0.318931,0.438742,0.214974
s,O,5240.6353,782.20480,178.35083,50.815942,16.823562,6.175776,2.418049
c,1.7,0.000937,0.007228,0.036344,0.130600,0.318931,0.438742,0.214974
0.10125291
s,O,0.511900
c,1.1,1.000000
s,O,0.156590
c,1.1,1.000000
s,O,0.047900
c,1.1,1.000000
p,O,18.8418,4.15924,1.20671,0.38554
c,1.4,0.013887,0.086279,0.288744,0.499411
p,O,0.12194
c,1.1,1.000000
p,O,0.038568
c,1.1,1.000000
d,O,1.2067,0.3855
c,1.2,0.26285,0.80430
d,O,0.1219,0.0386
c,1.2,0.65350,0.86360
s,O,8104.0716,1216.0215,277.23428,76.904023,25.874419,9.346767,3.5789744
c,1.7,0.000802,0.006174,0.031233,0.115198,0.296951,0.447349,0.245003
s,O,8104.0716,1216.0215,277.23428,76.904023,25.874419,9.346767,3.5789744
c,1.7,0.000802,0.006174,0.031233,0.115198,0.296951,0.447349,0.245003
0.10125291
s,O,0.739610
c,1.1,1.000000
s,O,0.222617
c,1.1,1.000000
s,O,0.067006
c,1.1,1.000000
p,O,26.868987,5.991227,1.750842,0.560511
c,1.4,0.014478,0.091156,0.297420,0.493796
p,O,0.175948
c,1.1,1.000000
p,O,0.055231
c,1.1,1.000000
d,O,1.7508,0.5605
c,1.2,0.22477,0.65956
d,O,0.1759,0.0552
c,1.2,0.87136,0.70422
s,O,1662.285,1599.7097,364.72526,103.65179,33.905805,12.287469,4.756805
c,1.7,0.00107867,0.00650390,0.03170358,0.11622881,0.30188692,0.44437857,
0.24256638
s,O,1662.285,1599.7097,364.72526,103.65179,33.905805,12.287469,4.756805
c,1.7,0.00024364,0.00150333,0.00717859,0.02868031,0.07684082,0.17028204,
0.10125291
s,O,1.004271
c,1.1,1.000000
s,O,0.300686
c,1.1,1.000000
s,O,0.090030
c,1.1,1.000000
p,O,34.856463,7.843131,2.306249,0.723164
c,1.4,0.01573684,0.09839745,0.30791552,0.49196659
p,O,0.214882
c,1.1,1.000000
p,O,0.063850
c,1.1,1.000000
d,O,2.306249,0.723164
c,1.2,0.20275823,0.57851845
d,O,0.214882,0.063850
c,1.2,0.79291238,0.57851845
s,Sn, 37472.012, 5648.8845, 1282.9402, 346.45090
c,1.4, 0.0166252, 0.1169388, 0.4317906, 0.5656148
s,Sn, 516.78654, 59.928116, 26.048741
c,1.3, -0.1138948, 0.6460311, 0.4262558
s,Sn, 47.977453, 8.7546722, 4.0102331
c,1.3, -0.2727074, 0.8498743, 0.3029690
s,Sn, 7.5198796, 1.7271022, 0.77274433
c,1.3, 0.3421166, -0.8024171, -0.4040680
s,Sn, 1.1386522, 0.17346487, 0.06627494
c,1.3, -0.2045451, 0.7111316, 0.4125736
p,Sn, 1745.5260, 410.51366, 128.31139, 44.903462
c,1.4, 0.0244267, 0.1665633, 0.4941543, 0.4752699
p,Sn, 140.77605, 18.242647, 7.1374774
c,1.3, -0.0247684, 0.4790619, 0.5897809
p,Sn, 2.9465525, 1.2795029, 0.54560639
c,1.3, 0.4238967, 0.5311726, 0.1276219
p,Sn, 0.25902160, 0.10239424, 0.04149183
c,1.3, -0.3394467, -0.5496890, -0.2190154
d,Sn, 201.37580, 58.454606, 20.557877, 7.4534071
c,1.4, 0.0399877, 0.2265897, 0.5242302, 0.4226425
d,Sn, 4.6147167, 1.6488579, 0.56081639
c,1.3, 0.2782740, 0.5654134, 0.3488081
d,Sn, 0.183
}
geomtyp=xyz
geometry={nosym
25
SN-G-DK.COM
N 2.150448 -1.478178 -0.113447
C 3.322329 -0.695005 0.034120
N 3.336817 0.651694 0.074390
C 2.105875 1.171756 -0.043330
C 0.930025 0.458519 -0.199640
C 0.907100 -0.927674 -0.099068
N -0.181002 1.258319 -0.157883
C 0.314671 2.507503 -0.045768
N 1.683188 2.488422 0.019750
N 4.492688 -1.351507 -0.053921
O -0.188682 -1.587457 -0.050215
H 2.211768 -2.481806 -0.004929
H -0.256012 3.414407 -0.049559
H 2.280629 3.303764 0.069579
H 4.535833 -2.331767 0.185792
H 5.281053 -0.801178 0.252481
Sn -1.814821 -0.205342 0.025704
C -2.844587 -0.256346 -1.808379
C -2.361548 -0.207300 2.062114
H -2.152502 -0.557480 -2.589571
H -3.243997 0.736185 -2.003971
H -3.660108 -0.971318 -1.716012
H -2.994676 -1.071638 2.238716
H -2.909660 0.710765 2.281954
H -1.459987 -0.273133 2.669500
}
hf;
set nelec=144
expec,rel,darwin,massv
e_nrel=energy
show,massv,darwin,erel
dkroll=1
hf;
e_dk=energy
show,massv,darwin,erel
show,e_dk-e_nrel
Variables initialized (303), CPU time= 0.00 sec
Default parameters read. Elapsed time= 0.12 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2002.6 linked 19 Mar 2003 13:15:45
**********************************************************************************************************************************
LABEL * SN-G-DK.COM CARTESIAN COORDINATES (XYZ FORMAT)
OSF1-V5.1/alpha.wcss.wroc.pl(alpha) 64 bit version DATE: 27-May-03 TIME: 12:27:20
**********************************************************************************************************************************
Patch level: 0
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
Variable memory set to 200000000 words, buffer space 230000 words
Using spherical harmonics
maxrec not big enough in getdefbas
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
PROGRAMS * TOTAL HF-SCF
CPU TIMES * 0.32 0.18
REAL TIME * 0.67 SEC
DISK USED * 0.00 MB
**********************************************************************************************************************************
More information about the Molpro-user
mailing list