parameter (ifilbas=50,maxrec=50)
where maxrec is the maximum number of records that can be in your basis set input.
Jack that number up to a larger value (e.g., 150), go back to $MOLPRODIR and
type "make" (or "gmake" if you're on an Alpha and installed GNU make under that
name: standard make won't work).
JM
On Thursday, Jun 5, 2003, at 14:18 Asia/Jerusalem, Pawel Dziekonski wrote:
Anybody? P
On wto, 03 cze 2003 at 02:54:00 +0200, Pawel Dziekonski wrote: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?
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,5240.6353,782.20480,178.35083,50.815942,16.823562,6.175776,2.41804 9
c,1.7,0.000937,0.007228,0.036344,0.130600,0.318931,0.438742,0.214974
s,O,5240.6353,782.20480,178.35083,50.815942,16.823562,6.175776,2.41804 9
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,8104.0716,1216.0215,277.23428,76.904023,25.874419,9.346767,3.57897 44
c,1.7,0.000802,0.006174,0.031233,0.115198,0.296951,0.447349,0.245003
s,O,8104.0716,1216.0215,277.23428,76.904023,25.874419,9.346767,3.57897 44
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,1662.285,1599.7097,364.72526,103.65179,33.905805,12.287469,4.75680 5
c,1.7,0.00107867,0.00650390,0.03170358,0.11622881,0.30188692,0.4443785 7,
0.24256638
s,O,1662.285,1599.7097,364.72526,103.65179,33.905805,12.287469,4.75680 5
c,1.7,0.00024364,0.00150333,0.00717859,0.02868031,0.07684082,0.1702820 4,
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
********************************************************************** ************************************************************
-- Pawel Dziekonski <[EMAIL PROTECTED]>, KDM WCSS avatar:0:0: -> See message headers for privacy policy info.
---------------------------------------------------------------------
Prof. Gershom (Jan M.L.) Martin Computational Quantum Chemistry
Department of Organic Chemistry / Sieff Building, Room 239
Weizmann Institute of Science / IL-76100 Rechovot / ISRAEL
Email: [EMAIL PROTECTED] Phone: +972(8)9342533
Web site: http://theochem.weizmann.ac.il/ FAX: +972(8)9344142
---------------------------------------------------------------------