[molpro-user] Help with QSDpath
Fedor Goumans
fedor.goumans at gmail.com
Mon Jan 24 21:45:33 GMT 2011
Dear Robin,
I've had problems with diffuse basis sets with SCF convergence for
scanning PESs where the SCF converged for one structure but not for
the next (very similar in structure). The solution appeared to be a)
get molpro 2008 (we were using 2006) or b) re-starting the SCF
completely anew at every step (cheap anyway compared the CASPT2 step)
- this led to convergence to the proper state every time for my case
(triplet CO2). You could try using {rhf;start,0} to make the SCF start
from atomic densities at every step and see if this helps.
Alternatively you may try other methods to build the MEP, such as
nudged elastic band.
Hope this is of any help,
Best wishes,
Fedor
you could try to have the
On 24 January 2011 10:50, Robin Shannon <jhs5rjs at leeds.ac.uk> wrote:
> Hi
>
> Im currently trying to obtain the shape of a barrier for tunnelling
> purposes and id be grateful for any help or advice people may be able
> to offer regarding the QSDpath method. The transition state in
> question optimises readily using the CASSCF or rs2 method with a
> variety of active spaces. However the QSDpath calculation always seems
> to fail at the second point due to a lack of convergence in the SCF.
> Ive performed Geometry optimisations starting at a number of different
> points around the stationary point and in these the SCF has always
> converged readily. One thing i have noticed is that the eigenvalue
> structure of the hessian changes significantly at the second QSDpath
> step ( three negative eigenvalues) perhaps suggesting that the
> stepsize is too great but trying to limit this with the
> "STEP,steplength,drmax,damax,drmax1,damax1" doesn't seem to help.
>
> As i said, any advice people could offer would be greatly appreciated.
> The input, and output for the QSDpath section are below.
>
> ***,TS_hydrox
> Restart
> gprint,orbitals=2,civector
> geomtyp=xyz
> geometry={ANGSTROM;
> 8
> TS_Hydrox
> C, 1.33134872277943250000, -0.36336011698170495000, 0.02654232642497898100
> H, 1.16626371978414700000, -1.08607065578121120000, -0.77306944720915760000
> H, 2.31910221724468890000, 0.08959142888574046800, -0.09145835937971609500
> H, 1.30945753161735690000, -0.86932953352889619000, 0.99466619045953986000
> H, -0.54666015481460872000, 0.36351352811526522000, -0.34260991136877839000
> H, -2.09227312641307290000, 0.25642495896307671000, 0.63559859113258621000
> O, 0.40226093063002194000, 0.69784514124412278000, -0.01434481069071486000
> O, -1.67047079507691530000, -0.26788477566721514000, -0.06074457200669243500
> }
>
> rhf
> basis=avdz
>
> {casscf
> closed,11
> occ,16
> MAXITER,40
> }
>
> rs2
>
> optg,root=2, method=qsd, numhess=1, hesscentral, saveact=meth_hydro_one_ts
>
>
> {optg,method=qsdpath, step=0.03 numhess=1,hesscentral,
> saveact=meth_hydrox_path} ! find IRC in positive
>
> --------------------------------------------------------------------------------
> otput
>
> **********************************************************************************************************************************
>
>
> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner
>
>
> Geometry optimization using default procedure for command RS2
>
> Geometry written to block 1 of record 700
>
> Symmetric vibrational displacements
> 1 2 3 4
> 5 6 7 8
> 1 0.0394746 -0.0667802 0.0032060 0.1165627
> -0.0801816 0.1339661 0.0353735 -0.0802848
> 2 -0.0122770 0.0129019 0.0682161 0.0425487
> -0.1019308 0.3083720 0.1261177 0.2514928
> 3 -0.0523561 -0.0393825 0.1011234 -0.2779198
> -0.1211296 0.0555654 -0.2893994 0.1937712
> 4 0.2576974 0.1557750 -0.0296235 -0.2677912
> -0.4270433 -0.5445968 0.1911137 0.0471406
> 5 0.1587351 0.0059884 -0.2544926 -0.4024902
> 0.0332766 0.2127841 -0.2628749 0.1914662
> 6 -0.2182922 -0.0502130 0.3774199 0.1499472
> -0.2012869 0.1696983 0.0501330 0.2284510
> 7 -0.0305224 -0.0791365 -0.1832870 0.0586391
> -0.1679411 0.3090148 0.1166975 0.1674033
> 8 0.1347585 0.0250811 0.5174785 0.1310942
> 0.1019131 -0.1619326 -0.0728128 -0.3249824
> 9 0.2951092 0.4124339 -0.1977191 0.4135907
> 0.3538310 0.0317173 0.0776319 0.0223416
> 10 -0.0399831 -0.3045582 -0.0047936 0.1747164
> 0.5249378 -0.3252945 -0.0856768 0.5028130
> 11 -0.2447645 0.0118025 -0.5119568 0.0088497
> 0.1148697 -0.0133606 0.2137381 -0.3288103
> 12 -0.1955023 -0.0843798 -0.2245463 -0.2690431
> 0.1148760 -0.1969064 -0.2547249 -0.0400943
> 13 -0.0409177 -0.0502883 0.1138814 -0.1755345
> 0.1492029 0.1475592 0.2736613 -0.1317834
> 14 -0.2957478 -0.0349193 -0.1039756 0.4242499
> -0.3187592 -0.2748347 -0.3726811 0.0200053
> 15 0.0303416 -0.2355622 -0.1085668 0.1541327
> -0.1697094 -0.0774881 0.0352339 -0.2205889
> 16 -0.1494313 0.4187737 0.1714181 -0.1393275
> 0.1871612 0.1645062 -0.4591739 -0.2686921
> 17 0.5621913 -0.2275786 0.0720815 -0.0515693
> 0.0726665 -0.0015185 -0.1278951 -0.0656927
> 18 -0.1090248 0.4038854 0.0208365 -0.0758534
> -0.0176239 -0.0667392 0.1789667 0.0948725
> 19 -0.0595252 0.0013103 -0.0155463 0.0702464
> -0.0551016 -0.0401116 0.0039006 -0.1310235
> 20 -0.1045565 0.0052885 0.0543000 0.0196042
> -0.0322309 0.1629724 0.1727985 0.1209862
> 21 -0.1246502 -0.4394903 0.1196800 -0.1661991
> 0.1729225 0.0183456 0.1818632 -0.3020045
> 22 0.0232076 -0.0750958 -0.0552552 0.1624886
> -0.1310344 0.1549567 -0.0758960 -0.1055731
> 23 -0.1983391 0.2014356 0.1583490 -0.1722872
> 0.1301950 -0.2324820 0.3236095 0.1355348
> 24 0.3743747 0.0327085 -0.0882275 0.0713447
> -0.1318796 0.0658070 0.0202958 0.0232514
> 9 10 11 12
> 13 14 15 16
> 1 -0.1718920 0.0756445 0.4169394 -0.1589613
> -0.3081475 -0.0751035 0.4971219 -0.0181548
> 2 0.2029473 -0.0689519 -0.0115066 0.1919820
> -0.1712077 -0.1618002 0.4391580 0.0352438
> 3 -0.1746223 -0.0202732 0.0180948 -0.0310144
> 0.2132647 -0.7049128 -0.0629407 -0.0055573
> 4 0.3182368 0.0085118 -0.0410858 -0.0224780
> -0.0038107 0.0266566 -0.0061610 0.0004094
> 5 -0.1776177 -0.0457112 0.0434273 -0.3640680
> -0.0167635 0.3290599 -0.1160148 -0.0040847
> 6 0.1405942 -0.0342245 0.0176974 -0.4112653
> -0.0164613 0.3725514 -0.1406323 -0.0054247
> 7 0.0280849 0.0382039 0.4738529 0.4380613
> 0.2619794 0.1053577 -0.3998435 0.0044031
> 8 -0.3065194 0.0223168 0.1598895 0.1811520
> 0.1098051 0.0433458 -0.1714437 -0.0000628
> 9 0.0515525 0.0009367 0.0141722 0.0083587
> 0.0069981 -0.0055678 -0.0075944 0.0002788
> 10 0.0848759 -0.0616731 -0.0381261 -0.0789917
> 0.0391750 -0.0638724 -0.0320664 -0.0020085
> 11 0.1020169 0.0364030 0.0521774 -0.2662023
> 0.1174085 -0.1980081 -0.1107246 -0.0029605
> 12 -0.1782890 0.0274295 -0.0439398 0.4729072
> -0.2150743 0.3467964 0.2069233 0.0060781
> 13 -0.2012265 -0.0043441 -0.3050172 -0.0495771
> 0.5493283 0.1429598 0.3484434 0.1211772
> 14 0.0401336 0.2582617 -0.0202941 -0.0225915
> 0.2495568 0.0607020 0.1651124 0.0545418
> 15 0.0057269 -0.7793470 0.0295269 -0.0098834
> 0.0155993 0.0032198 0.0270197 0.0250391
> 16 0.4469028 -0.1425848 0.0167466 0.0033791
> -0.0225471 -0.0066213 -0.0220988 0.1510890
> 17 0.1669908 0.0053748 0.0554377 -0.0021974
> 0.0375784 0.0089907 0.0396810 -0.3331351
> 18 -0.1101541 0.1518481 0.0443033 -0.0056640
> 0.0736286 0.0178554 0.0721492 -0.5806077
> 19 -0.3284931 -0.0482228 -0.1302133 -0.1144762
> -0.0537810 -0.0075773 -0.1228099 -0.1489730
> 20 0.1478636 -0.1046064 -0.4740274 0.3024079
> -0.0355275 -0.0061013 -0.1076071 -0.1036047
> 21 0.3453314 0.3759620 0.0792672 -0.0281937
> -0.1108504 -0.0391470 -0.0745052 -0.0217616
> 22 -0.1764888 0.1344647 -0.3930965 -0.0169561
> -0.4621964 -0.1217997 -0.2625856 -0.1079424
> 23 -0.1758150 -0.1030867 0.1948961 -0.0204826
> -0.2908502 -0.0761888 -0.1381612 0.3540622
> 24 -0.0801395 0.2776685 -0.1591220 0.0047551
> 0.0328955 0.0092047 -0.0204197 0.5819553
> 17 18
> 1 -0.1800296 -0.4539268
> 2 0.0627800 0.5397641
> 3 -0.0158266 -0.0857856
> 4 -0.0043683 -0.0031732
> 5 -0.0009252 -0.0121623
> 6 -0.0030680 -0.0170708
> 7 0.0610078 0.0123654
> 8 0.0184009 0.0092056
> 9 0.0018749 -0.0001953
> 10 -0.0039715 -0.0054018
> 11 -0.0008143 -0.0080867
> 12 0.0025188 0.0185405
> 13 0.2553629 -0.0235178
> 14 0.0896234 -0.0130367
> 15 0.1129206 -0.0077810
> 16 -0.0231107 -0.0005111
> 17 0.0673039 -0.0000209
> 18 0.1124990 0.0007969
> 19 -0.6213366 0.4791812
> 20 -0.3909668 -0.5052975
> 21 -0.0619094 0.0909007
> 22 0.5164460 -0.0050159
> 23 0.1545981 -0.0103656
> 24 -0.1490093 0.0005946
>
> Generated 18 symmetrical displacements
>
> Numerically approximating hessian using central gradient differences
>
> Task list generated. Total number of displacements: 36
>
> 5 tasks completed, CPU= 721.45 sec, Elapsed= 848.78 sec
> 10 tasks completed, CPU= 1441.18 sec, Elapsed= 1704.37 sec
> 15 tasks completed, CPU= 2163.34 sec, Elapsed= 2630.97 sec
> 20 tasks completed, CPU= 2886.03 sec, Elapsed= 3503.06 sec
> 25 tasks completed, CPU= 3609.63 sec, Elapsed= 4365.34 sec
> 30 tasks completed, CPU= 4341.77 sec, Elapsed= 5258.58 sec
> 35 tasks completed, CPU= 5069.13 sec, Elapsed= 6143.01 sec
>
> Numerical RS2 hessian completed. CPU-time: 5219.83 sec, Elapsed:
> 6329.20 sec
>
> RS2 hessian saved to record 5302.2
>
> Quadratic Steepest Descent - Reaction Path Following using exact Hessian
>
> Hessian eigenvalues: -0.346109 0.001211 0.002916 0.009697
> 0.017578 0.048062 0.073802 0.089425 0.094458 0.122093
> 0.134567 0.172382 0.332699 0.401786
> 0.684510 0.874877 0.890416 1.020363
>
> QSDPATH1: Starting at a critical point. Gradient norm= 0.10D-08
> Stepping along the transition vector, idir = -1
>
> Optimization point 1
>
> Variable Last Current Next
> Gradient Hessian
> E(RS2) / Hartree 0.00000000 -190.98176527 0.00000000
> GX1 / ANGSTROM 0.00000000 1.27136555 1.27159353
> 0.00000000 -1.23597925
> GY1 / ANGSTROM 0.00000000 -0.35314062 -0.35361527
> 0.00000002 0.00000000
> GZ1 / ANGSTROM 0.00000000 0.02656946 0.02669551
> -0.00000002 0.00000000
> GX2 / ANGSTROM 0.00000000 1.20058762 1.20045342
> -0.00000002 0.00000000
> GY2 / ANGSTROM 0.00000000 -1.06784239 -1.06778609
> -0.00000006 0.00000000
> GZ2 / ANGSTROM 0.00000000 -0.80714606 -0.80722520
> 0.00000004 0.00000000
> GX3 / ANGSTROM 0.00000000 2.27715588 2.27719672
> 0.00000000 0.00000000
> GY3 / ANGSTROM 0.00000000 0.09164628 0.09181754
> 0.00000003 0.00432592
> GZ3 / ANGSTROM 0.00000000 0.04287373 0.04289151
> -0.00000010 0.01041402
> GX4 / ANGSTROM 0.00000000 1.08890607 1.08888726
> 0.00000005 0.03462746
> GY4 / ANGSTROM 0.00000000 -0.87271417 -0.87259078
> 0.00000009 0.06277324
> GZ4 / ANGSTROM 0.00000000 0.97917852 0.97928086
> 0.00000003 0.17163386
> GX5 / ANGSTROM 0.00000000 -0.57152195 -0.57872421
> -0.00000003 0.26355338
> GY5 / ANGSTROM 0.00000000 0.35690502 0.35384010
> -0.00000006 0.31934075
> GZ5 / ANGSTROM 0.00000000 -0.46541149 -0.46385810
> -0.00000001 0.33731593
> GX6 / ANGSTROM 0.00000000 -1.80910146 -1.80855307
> 0.00000002 0.43600031
> GY6 / ANGSTROM 0.00000000 0.19888662 0.19880696
> 0.00000003 0.48054677
> GZ6 / ANGSTROM 0.00000000 0.78496627 0.78422440
> 0.00000006 0.61558868
> GX7 / ANGSTROM 0.00000000 0.36985188 0.37203644
> -0.00000002 1.18809077
> GY7 / ANGSTROM 0.00000000 0.74838861 0.74909802
> -0.00000002 1.43480339
> GZ7 / ANGSTROM 0.00000000 -0.14739403 -0.14681611
> -0.00000008 2.44442835
> GX8 / ANGSTROM 0.00000000 -1.60821454 -1.60386104
> 0.00000000 3.12424290
> GY8 / ANGSTROM 0.00000000 -0.28139936 -0.27884051
> -0.00000004 3.17973402
> GZ8 / ANGSTROM 0.00000000 -0.03905640 -0.04061285
> 0.00000009 3.64378285
> Convergence: -1.00000000 (line search) 0.01875000
> 0.00000013 (total)
>
> Symmetric vibrational displacements
> 1 2 3 4
> 5 6 7 8
> 1 -0.0395235 0.0666485 -0.0009774 0.1182018
> 0.0752765 -0.1377635 0.0340910 0.0791920
> 2 0.0121520 -0.0127086 -0.0693989 0.0431418
> 0.0947721 -0.3102927 0.1155610 -0.2563308
> 3 0.0525132 0.0399672 -0.1046141 -0.2716092
> 0.1300779 -0.0501891 -0.2978710 -0.1845521
> 4 -0.2568333 -0.1558967 0.0294817 -0.2513630
> 0.4424937 0.5379304 0.1993287 -0.0522618
> 5 -0.1586813 -0.0056469 0.2472139 -0.4079028
> -0.0249831 -0.2054533 -0.2743852 -0.1839552
> 6 0.2181707 0.0507586 -0.3750220 0.1597590
> 0.1948778 -0.1726183 0.0421001 -0.2300360
> 7 0.0304001 0.0790313 0.1833914 0.0569980
> 0.1594818 -0.3148648 0.1073757 -0.1718704
> 8 -0.1346231 -0.0249429 -0.5133617 0.1405240
> -0.0980640 0.1648866 -0.0641429 0.3277632
> 9 -0.2939832 -0.4136066 0.2022144 0.3991950
> -0.3668554 -0.0314197 0.0766616 -0.0244296
> 10 0.0391232 0.3047884 0.0075650 0.1657836
> -0.5230149 0.3357486 -0.1003534 -0.4980990
> 11 0.2442685 -0.0119601 0.5107793 -0.0050684
> -0.1191127 0.0086709 0.2260723 0.3217644
> 12 0.1951825 0.0848911 0.2209551 -0.2731595
> -0.1039093 0.2030742 -0.2524233 0.0484708
> 13 0.0398528 0.0512260 -0.1178581 -0.1785022
> -0.1458700 -0.1452034 0.2749750 0.1214830
> 14 0.2980007 0.0336165 0.1148322 0.4334820
> 0.3116041 0.2680827 -0.3664792 -0.0047778
> 15 -0.0315986 0.2335430 0.1140737 0.1600531
> 0.1683339 0.0704835 0.0412249 0.2191975
> 16 0.1499456 -0.4191693 -0.1774158 -0.1460312
> -0.1859250 -0.1539245 -0.4479443 0.2826928
> 17 -0.5635514 0.2259880 -0.0736594 -0.0523707
> -0.0707227 0.0052307 -0.1257300 0.0702118
> 18 0.1090123 -0.4031567 -0.0225415 -0.0755965
> 0.0195843 0.0651153 0.1752603 -0.1005113
> 19 0.0596929 -0.0013118 0.0179050 0.0720025
> 0.0541490 0.0370617 0.0069263 0.1307552
> 20 0.1041288 -0.0048750 -0.0557359 0.0184712
> 0.0275592 -0.1650350 0.1690480 -0.1278636
> 21 0.1237016 0.4411154 -0.1249254 -0.1712473
> -0.1706192 -0.0153771 0.1942180 0.2964137
> 22 -0.0226579 0.0746837 0.0579082 0.1629106
> 0.1234088 -0.1589844 -0.0743992 0.1081081
> 23 0.1983058 -0.1994710 -0.1606696 -0.1702771
> -0.1210530 0.2339100 0.3200560 -0.1468118
> 24 -0.3729986 -0.0335119 0.0898599 0.0726055
> 0.1285101 -0.0690688 0.0208294 -0.0245529
> 9 10 11 12
> 13 14 15 16
> 1 -0.1705414 0.0824184 0.4158734 -0.1592150
> -0.3088400 -0.0909804 0.4941967 -0.0330805
> 2 0.2024557 -0.0697982 -0.0112663 0.1916694
> -0.1620351 -0.1691273 0.4396562 0.0388204
> 3 -0.1728105 -0.0191793 0.0181776 -0.0307717
> 0.2437090 -0.6949959 -0.0643191 -0.0065902
> 4 0.3166751 0.0067962 -0.0406679 -0.0226969
> -0.0051906 0.0265771 -0.0063286 0.0000631
> 5 -0.1762350 -0.0446001 0.0436663 -0.3640584
> -0.0317612 0.3276610 -0.1158316 -0.0039990
> 6 0.1404004 -0.0342674 0.0180548 -0.4116169
> -0.0335458 0.3714408 -0.1405956 -0.0054740
> 7 0.0298423 0.0443915 0.4736975 0.4378052
> 0.2581954 0.1179003 -0.3981071 0.0101945
> 8 -0.3074345 0.0251761 0.1599759 0.1812397
> 0.1080411 0.0485758 -0.1712781 0.0017302
> 9 0.0514002 0.0010130 0.0140857 0.0083114
> 0.0072652 -0.0052231 -0.0074989 0.0004527
> 10 0.0843746 -0.0623620 -0.0371814 -0.0791212
> 0.0416815 -0.0622603 -0.0324670 -0.0023025
> 11 0.1011752 0.0363000 0.0519159 -0.2660107
> 0.1254704 -0.1924801 -0.1112645 -0.0028486
> 12 -0.1768766 0.0274870 -0.0443051 0.4729536
> -0.2292775 0.3370849 0.2081544 0.0059705
> 13 -0.2068489 -0.0184619 -0.3029849 -0.0502551
> 0.5501815 0.1688622 0.3537361 0.1389172
> 14 0.0467222 0.2560922 -0.0247260 -0.0229522
> 0.2512692 0.0728786 0.1678952 0.0608239
> 15 0.0040456 -0.7792611 0.0389272 -0.0092768
> 0.0110813 0.0025849 0.0248454 0.0322830
> 16 0.4477848 -0.1430670 0.0168120 0.0034382
> -0.0237296 -0.0080231 -0.0230111 0.1515488
> 17 0.1681864 0.0057726 0.0551480 -0.0022505
> 0.0398561 0.0114154 0.0410631 -0.3248325
> 18 -0.1100087 0.1526399 0.0437127 -0.0058051
> 0.0779497 0.0225606 0.0749852 -0.5704151
> 19 -0.3279168 -0.0454108 -0.1296787 -0.1134129
> -0.0723586 -0.0155748 -0.1388692 -0.1991076
> 20 0.1463334 -0.1092006 -0.4718940 0.3026958
> -0.0461011 -0.0109565 -0.1158608 -0.1341786
> 21 0.3438113 0.3737359 0.0746275 -0.0283398
> -0.1064845 -0.0431393 -0.0731286 -0.0252069
> 22 -0.1733697 0.1356956 -0.3958700 -0.0165423
> -0.4399397 -0.1365010 -0.2491498 -0.0662330
> 23 -0.1812034 -0.0997420 0.1971804 -0.0203330
> -0.2847393 -0.0879669 -0.1343795 0.3644843
> 24 -0.0799617 0.2778322 -0.1632804 0.0045453
> 0.0293027 0.0096870 -0.0224428 0.5689799
> 17 18
> 1 -0.1787278 -0.4532184
> 2 0.0547653 0.5408181
> 3 -0.0144247 -0.0856104
> 4 -0.0043690 -0.0031811
> 5 -0.0000779 -0.0121784
> 6 -0.0019400 -0.0171099
> 7 0.0617806 0.0122071
> 8 0.0188896 0.0091555
> 9 0.0018758 -0.0001993
> 10 -0.0037127 -0.0054086
> 11 0.0000223 -0.0080822
> 12 0.0009543 0.0185617
> 13 0.2197958 -0.0222756
> 14 0.0734036 -0.0124724
> 15 0.1071292 -0.0072679
> 16 -0.0346552 -0.0005056
> 17 0.0909959 -0.0000243
> 18 0.1546551 0.0007887
> 19 -0.6039451 0.4771973
> 20 -0.3763589 -0.5069115
> 21 -0.0535843 0.0902484
> 22 0.5438334 -0.0048150
> 23 0.1383602 -0.0103049
> 24 -0.1946654 0.0005887
>
> Generated 18 symmetrical displacements
>
> Numerically approximating hessian using central gradient differences
>
> Task list generated. Total number of displacements: 36
>
> 5 tasks completed, CPU= 721.72 sec, Elapsed= 950.27 sec
> 10 tasks completed, CPU= 1445.31 sec, Elapsed= 1839.91 sec
> 15 tasks completed, CPU= 2167.38 sec, Elapsed= 2840.18 sec
> 20 tasks completed, CPU= 2888.45 sec, Elapsed= 3712.91 sec
> 25 tasks completed, CPU= 3610.59 sec, Elapsed= 4602.85 sec
> 30 tasks completed, CPU= 4347.84 sec, Elapsed= 5634.54 sec
> 35 tasks completed, CPU= 5074.54 sec, Elapsed= 6525.89 sec
>
> Numerical RS2 hessian completed. CPU-time: 5225.36 sec, Elapsed:
> 6714.66 sec
>
> RS2 hessian saved to record 5302.2
>
> Hessian eigenvalues: -0.412246 -0.000020 -0.000007 0.001524
> 0.003208 0.011039 0.017653 0.048419 0.077002 0.089990
> 0.094545 0.121618 0.134386 0.171121
> 0.325321 0.390897 0.680133 0.876342 0.890133 1.019466
>
> Performing a regular QSD step. Stepsize = 0.148242 Curvature = .10439D+01
>
> Optimization point 2
>
> Variable Last Current Next
> Gradient Hessian
> E(RS2) / Hartree -190.98176527 -190.98182997 0.00000000
> GX1 / ANGSTROM 1.27136555 1.27159353 0.79539996
> -0.00027794 -1.47215537
> GY1 / ANGSTROM -0.35314062 -0.35361527 0.47143165
> 0.00058286 -0.00007205
> GZ1 / ANGSTROM 0.02656946 0.02669551 -1.00816061
> -0.00014143 -0.00002484
> GX2 / ANGSTROM 1.20058762 1.20045342 -1.41938634
> 0.00017754 -0.00000174
> GY2 / ANGSTROM -1.06784239 -1.06778609 -1.30099758
> -0.00008051 0.00000000
> GZ2 / ANGSTROM -0.80714606 -0.80722520 0.98087267
> 0.00010057 0.00000000
> GX3 / ANGSTROM 2.27715588 2.27719672 1.11953704
> -0.00005481 0.00000000
> GY3 / ANGSTROM 0.09164628 0.09181754 -0.89701569
> -0.00023003 0.00544130
> GZ3 / ANGSTROM 0.04287373 0.04289151 0.41979694
> -0.00002664 0.01145713
> GX4 / ANGSTROM 1.08890607 1.08888726 0.03199649
> 0.00002965 0.03942149
> GY4 / ANGSTROM -0.87271417 -0.87259078 0.30559320
> -0.00017916 0.06304053
> GZ4 / ANGSTROM 0.97917852 0.97928086 -0.91626687
> -0.00012856 0.17290742
> GX5 / ANGSTROM -0.57152195 -0.57872421 1.76147572
> 0.00988067 0.27497759
> GY5 / ANGSTROM 0.35690502 0.35384010 -0.26761524
> 0.00416285 0.32135866
> GZ5 / ANGSTROM -0.46541149 -0.46385810 0.78604573
> -0.00187752 0.33762594
> GX6 / ANGSTROM -1.80910146 -1.80855307 -1.10252044
> -0.00067506 0.43430407
> GY6 / ANGSTROM 0.19888662 0.19880696 0.24362925
> 0.00010631 0.47990065
> GZ6 / ANGSTROM 0.78496627 0.78422440 -1.18944941
> 0.00097474 0.61108237
> GX7 / ANGSTROM 0.36985188 0.37203644 0.41656285
> -0.00346282 1.16174217
> GY7 / ANGSTROM 0.74838861 0.74909802 0.40521610
> -0.00106712 1.39591885
> GZ7 / ANGSTROM -0.14739403 -0.14681611 1.89145575
> -0.00091222 2.42879781
> GX8 / ANGSTROM -1.60821454 -1.60386104 0.61596378
> -0.00561724 3.12947233
> GY8 / ANGSTROM -0.28139936 -0.27884051 -0.13951172
> -0.00329520 3.17872217
> GZ8 / ANGSTROM -0.03905640 -0.04061285 -0.58971418
> 0.00201106 3.64057751
> Convergence: 0.00000000 (line search) 12.24625720
> 0.00711755 (total)
> ? Error
> ? No convergence
> ? The problem occurs in Multi
>
> ERROR EXIT
> CURRENT STACK: MAIN
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 20 117.74 500 610 700
> 900 950 970 1001 1100 1400 1410
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS S T V
> 1200 1210 1080
> 1600 129 960 1650 1300 1700 1380
> H0 H01 AOSYM
> SMH P2S ABASIS MOLCAS ERIS OPER JKOP
>
> 2 12 1.16 700 1000 2100
> 1001 2140 5300 5300 5301(1) 5301 5302(2)
> GEOM BASIS RHF
> BASIS MCSCF HESS HESS HESS HESS HESS
> 5302 5500(3)
> HESS HINFO
>
> PROGRAMS * TOTAL FEHLER OPTG OPTG RS2
> CASSCF INT RHF INT RESTART
> CPU TIMES * 56440.53 338.40 15282.43 30586.00 99.11
> 50.26 5.06 2.22 1.16 0.00
> REAL TIME * 74961.31 SEC
> DISK USED * 374.86 MB
>
> **********************************************************************************************************************************
>
> Many thanks
>
> Robin Shannon
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>
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