problem with Douglas-Kroll calculations
Gershom Martin (Jan M.L.)
comartin at wicc.weizmann.ac.il
Thu Jun 5 12:41:23 BST 2003
There is a line in $MOLPRODIR/src/argos/binput.f that says
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 <pawel.dziekonski at pwr.wroc.pl>, 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: comartin at wicc.weizmann.ac.il Phone: +972(8)9342533
Web site: http://theochem.weizmann.ac.il/ FAX: +972(8)9344142
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