[molpro-user] some questions about cc-pwCV5Z for CoO

[付铭凯]

Dear colleagues,
    I apologize in advance for my naive question. I am a new user of molpro. I am having troubles with doing  CASSCF calculation on cobalt Monoxide. From the reference I know that the ground state of CoO is X4Δ. The correlation consistent basis set of quintuple cardinality was used for the Co atom combined with the corresponding augmented basis set for the O atom, aug-cc- pV5Z. To account for the 3s23p6 subvalence core
electrons of the Co atom, the weighted core cc-pwCV5Z set was employed in the CI calculations. But my local basis library does not have  cc-pwCV5Z  for Co. So I paste corresponding basis for Co from  EMSL website.
Then I write input file as follows:
***,Coo
memory,384,m;
gprint,basis,orbital,civector;
!file,2,Coo-single_point-test.wfu


basis={
!
! COBALT       (30s,22p,14d,5f,4g,3h,2i) -> [11s,10p,8d,5f,4g,3h,2i]
! COBALT       (30s,22p,14d,5f,4g,3h,2i) -> [11s,10p,8d,5f,4g,3h,2i]
s, CO , 1.61030E+08, 2.87558E+07, 6.42324E+06, 1.72120E+06, 533994.0000000, 186194.0000000, 71201.7000000, 29276.2000000, 12742.3000000, 5800.5100000, 2736.9600000, 1329.9900000, 662.6110000, 337.4150000, 175.2340000, 92.6434000, 49.7576000, 27.0728000, 14.8610000, 8.1812100, 4.4794100, 2.4119100, 1.2584400, 0.6312340, 0.2152970, 0.1185100, 0.0572090, 0.0271660, 7.3346000, 2.6036000
c, 1.27, 1.005831E-05, 2.418419E-05, 6.846343E-05, 0.000160551, 0.0003573516, 0.0007524535, 0.001557729, 0.003215932, 0.006731782, 0.01430107, 0.03046694, 0.06307436, 0.1211301, 0.2019129, 0.2621166, 0.2203891, 0.09741493, 0.05139403, 0.08720267, 0.07201628, 0.02033519, 0.001482286, -3.935072E-05, -7.063343E-05, -3.872963E-07, 5.656943E-06, 5.765335E-06
c, 1.27, -5.289415E-06, -1.271923E-05, -3.601347E-05, -8.448201E-05, -0.0001881435, -0.0003965136, -0.0008220461, -0.00170092, -0.003573935, -0.007640675, -0.01646716, -0.03483002, -0.06970371, -0.1257417, -0.1900435, -0.2055906, -0.08810301, 0.1847425, 0.4644587, 0.3893510, 0.1095439, 0.00749383, -0.001499069, -0.0007921508, -6.025659E-05, 6.137086E-05, 1.596147E-05
c, 1.27, 1.229605E-06, 2.957032E-06, 8.373552E-06, 1.964835E-05, 4.377266E-05, 9.232007E-05, 0.000191559, 0.0003971299, 0.0008362892, 0.001797242, 0.003901641, 0.008385303, 0.01722495, 0.03269722, 0.05361657, 0.06544278, 0.02877317, -0.09285749, -0.3037701, -0.3649679, -0.01614853, 0.4594886, 0.5645161, 0.2219477, 0.01341422, -0.002819425, 0.002850658
c, 1.27, -2.623766E-07, -6.309811E-07, -1.786773E-06, -4.192681E-06, -9.340377E-06, -1.970036E-05, -4.087664E-05, -8.474813E-05, -0.000178474, -0.0003835678, -0.0008329223, -0.001790232, -0.003680833, -0.006991583, -0.0114996, -0.01407429, -0.006263082, 0.02044358, 0.06899805, 0.08679416, -0.0002481641, -0.1278762, -0.2042779, -0.1679982, 0.09731253, 0.4059191, 0.4984338
c, 1.27, -5.219106E-07, -1.254702E-06, -3.555186E-06, -8.332619E-06, -1.860578E-05, -3.90719E-05, -8.171241E-05, -0.0001672056, -0.0003592347, -0.0007508135, -0.001690506, -0.003475677, -0.007545748, -0.01340552, -0.02418218, -0.0253850, -0.01864738, 0.0535809, 0.1194320, 0.2332153, -0.08449372, -0.2635046, -0.7020055, 0.2829039, 1.2814760, 0.08269332, -0.5151596
c, 1.27, -8.836608E-07, -2.124067E-06, -6.020144E-06, -1.410295E-05, -3.152172E-05, -6.60715E-05, -0.0001386482, -0.0002821319, -0.0006113458, -0.001262795, -0.002887387, -0.005828135, -0.01295023, -0.02239885, -0.04203284, -0.04150388, -0.03625394, 0.1006906, 0.2013184, 0.4996169, -0.2741211, -0.9585018, -0.9159533, 2.3009600, 0.4067037, -2.0722390, 0.2039038
c, 1.27, 1.083962E-06, 2.608069E-06, 7.378921E-06, 1.734385E-05, 3.851368E-05, 8.174321E-05, 0.0001677276, 0.0003543362, 0.0007253799, 0.001622418, 0.003348887, 0.007673761, 0.01464827, 0.03072353, 0.0447970, 0.06813346, 0.01080639, -0.05323183, -0.4188921, -0.6190722, 0.5395570, 2.8852480, -3.2281870, -0.5981499, 4.2621970, -3.1973340, -0.9026527
c, 1.27, 1.244828E-06, 2.992113E-06, 8.480955E-06, 1.986664E-05, 4.44134E-05, 9.306556E-05, 0.0001954644, 0.0003972354, 0.0008630873, 0.001777112, 0.004087733, 0.008208135, 0.01845557, 0.0317399, 0.06108727, 0.05970255, 0.05810058, -0.1582299, -0.3738525, -1.5325190, 3.3585990, 1.1755130, -7.4023150, 7.1300430, -3.6484700, -0.3800983, 3.3503540
c, 28.28, 1
c, 29.29, 1
c, 30.30, 1
p, CO , 97512.6000000, 23815.1000000, 7540.4300000, 2854.0800000, 1217.6900000, 562.5150000, 274.2740000, 139.1140000, 72.8598000, 39.2448000, 21.6430000, 12.1149000, 6.7691200, 3.7052800, 1.9790100, 1.0312700, 0.5136090, 0.2044820, 0.0838700, 0.0341020, 11.2264000, 3.6309000
c, 1.19, 0.0000220, 0.0000660, 0.0002520, 0.0008480, 0.0028130, 0.0086460, 0.0244890, 0.0618950, 0.1332890, 0.2296000, 0.3028860, 0.2711760, 0.1320160, 0.0248220, -0.0009360, -0.0020170, -0.0008300, -0.0000530, -0.0000020
c, 1.19, -0.0000080, -0.0000230, -0.0000900, -0.0003030, -0.0010070, -0.0031120, -0.0089090, -0.0229590, -0.0509740, -0.0910870, -0.1264160, -0.1093480, 0.0360560, 0.2668180, 0.4018200, 0.3216300, 0.1188690, 0.0106110, -0.0002040
c, 1.19, 0.0000020, 0.0000050, 0.0000200, 0.0000660, 0.0002230, 0.0006820, 0.0019780, 0.0050420, 0.0113810, 0.0200420, 0.0287430, 0.0236180, -0.0094800, -0.0734850, -0.1067580, -0.1068070, 0.0419610, 0.3566630, 0.5236540
c, 1.19, 0.0000030, 0.0000080, 0.0000320, 0.0001050, 0.0003580, 0.0010780, 0.0031740, 0.0079580, 0.0182850, 0.0315250, 0.0468610, 0.0364210, -0.0118170, -0.1276830, -0.1731630, -0.1635510, 0.1536860, 0.6349130, 0.3577730
c, 1.19, 0.0000060, 0.0000170, 0.0000670, 0.0002110, 0.0007580, 0.0021560, 0.0067440, 0.0158960, 0.0391480, 0.0618960, 0.1055240, 0.0714280, -0.0044130, -0.4223150, -0.4262330, 0.0815560, 1.1466020, -0.1112240, -0.7105390
c, 1.19, 0.0000070, 0.0000220, 0.0000780, 0.0002990, 0.0008450, 0.0031230, 0.0074230, 0.0233610, 0.0418220, 0.0975620, 0.0946120, 0.2204310, -0.2118190, -0.7588750, -0.4724910, 2.0963660, -0.7589120, -1.1642940, 1.0676890
c, 1.19, 0.0000100, 0.0000310, 0.0001100, 0.0004180, 0.0011970, 0.0043860, 0.0105980, 0.0331430, 0.0606140, 0.1404950, 0.1393730, 0.4499180, -0.9931010, -1.4130860, 2.9290650, -0.6058880, -1.8335560, 2.0771050, -0.9947610
c, 20.20, 1
c, 21.21, 1
c, 22.22, 1
d, CO , 545.1100000, 160.5580000, 61.6223000, 26.8224000, 12.4583000, 6.0606600, 2.9951700, 1.4647770, 0.6982420, 0.3200570, 0.1388040, 0.0550170, 8.0293000, 4.9005000
c, 1.11, 0.0001810, 0.0016350, 0.0089410, 0.0327080, 0.0893220, 0.1819660, 0.2666540, 0.2974140, 0.2620050, 0.1719960, 0.0667780
c, 1.11, -0.0002090, -0.0019030, -0.0104410, -0.0384790, -0.1079020, -0.2222780, -0.2817040, -0.1294980, 0.2102160, 0.4320100, 0.3313770
c, 1.11, 0.0002770, 0.0025550, 0.0139620, 0.0525040, 0.1517350, 0.3163190, 0.2342970, -0.3302410, -0.5981010, 0.0737630, 0.5953900
c, 1.11, -0.0003850, -0.0036800, -0.0196840, -0.0765810, -0.2355780, -0.5047020, 0.2497730, 0.9813720, -0.5418260, -0.7166120, 0.6007770
c, 1.11, -0.0005830, -0.0042550, -0.0289000, -0.0939660, -0.4172350, -0.4197820, 1.4598530, -0.5170060, -1.1613150, 1.4364000, -0.3666040
c, 12.12, 1
c, 13.13, 1
c, 14.14, 1
f, CO , 12.5542000, 5.5551000, 2.4581000, 1.0877000, 0.3686000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
c, 4.4, 1
c, 5.5, 1
g, CO , 8.7355000, 4.2811000, 2.0981000, 0.7828000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
c, 4.4, 1
h, CO , 7.8788000, 3.7437000, 1.5288000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
i, CO , 8.0114000, 3.6607000
c, 1.1, 1
c, 2.2, 1


spdfgh,o,aug-cc-pwCV5Z;
}


geometry={angstrom;
          Co;
          o,Co,1.621}
{rhf;wf,35,1,5;}
{casscf;occ,11,4,4,1;closed,7,2,2,0;
wf,35,1,5;state,5;
wf,35,2,5;state,4;
wf,35,3,5;state,4;
wf,35,4,5;state,4;
wf,35,1,3;state,5;
wf,35,2,3;state,4;
wf,35,3,3;state,4;
wf,35,4,3;state,4;
wf,35,1,1;state,5;
wf,35,2,1;state,4;
wf,35,3,1;state,4;
wf,35,4,1;state,4;
maxiter,20;
orbprint,4;}


table,energy;




Then I have four question as follows:
1.If I want use contracted  cc-pwCV5Z  for Co,how should I change my input?
2.what should I do if I want to my local basis libary have  cc-pwCV5Z  for Co? Say it in detail if please.
3.my RHF calculation always have 60 iteration,so I suspect something is wrong with rhf command block .Maybe the high spin or something else ?how could I change my input?
4.when I do casscf program, I always meet "sipn contamination","wrong CI vector",how to deal with them?
 I would be much much much gragteful for your suggestions.






-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20120820/fba56f29/attachment.html>