problem with Douglas-Kroll calculations
Pawel Dziekonski
pawel.dziekonski at pwr.wroc.pl
Thu Jun 5 12:18:12 BST 2003
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,5240.6353,782.20480,178.35083,50.815942,16.823562,6.175776,2.418049
> 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
> **********************************************************************************************************************************
--
Pawel Dziekonski <pawel.dziekonski at pwr.wroc.pl>, KDM WCSS avatar:0:0:
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