<!doctype html public "-//w3c//dtd html 4.0 transitional//en">
<html>
Dear sir,
<p>I am working on the SiH molecular system using an
<br>aug-cc-pV6Z basis set for the Si atom and a cc-pV5Z
<br>for H. I am interested in obtaining states of 2P and of 2S+
<br>molecular symmetry and of Rydberg character.These are the
<br>3rd and 4th roots of the 2B1 symmetry block (in the case of
<br>the 2P states) while for the 2S+ states two states of 2D symmetry
<br>increase the number of roots in the 2A1 block to six (instead of 4).
<p> At the CI level there are some oscillatory problems,
with either the
<br>project method or the traditional way of performing the CI, which make
<br>impossible the calculation of these higher roots.A sample of my output
is
<br>the following
<p>*******In the case of the 2B1 states:
<p><font size=-1>ITER. STATE ROOT NORM
CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
DEN1 VAR(S) VAR(P)
TIME</font>
<br><font size=-1> 1 1
1 1.00000000 0.00000000
-289.49852042 0.00000000 -0.02764999
0.94D-02 0.20D-02 1054.67</font>
<br><font size=-1> 1 2
2 1.00000000 0.00000000
-289.31967006 0.00000000 -0.02775066
0.13D-01 0.18D-02 1054.67</font>
<br><font size=-1> 1 3
3 1.00000000 0.00000000
-289.25943623 0.00000000 -0.02379833
0.11D-01 0.16D-02 1054.67</font>
<br><font size=-1> 1 4
4 1.00000000 0.00000000
-289.24523446 0.00000000 -0.02417010
0.11D-01 0.16D-02 1054.67</font><font size=-1></font>
<p><font size=-1> GPQ1: 4 BATCHES OF G-OPERATORS PROCESSED</font><font size=-1></font>
<p><font size=-1> 2 1
1 1.01433878 -0.03092157
-289.52944199 -0.03092157 -0.00120274
0.22D-03 0.18D-03 16158.92</font>
<br><font size=-1> 2 2
2 1.01819489 -0.03108957
-289.35075963 -0.03108957 -0.00153608
0.61D-03 0.17D-03 16158.92</font>
<br><font size=-1> 2 3
3 1.01754783 -0.02767075
-289.28710698 -0.02767075 -0.00177771
0.89D-03 0.19D-03 16158.92</font>
<br><font size=-1> 2 4
4 1.01721942 -0.02785210
-289.27308655 -0.02785210 -0.00150471
0.76D-03 0.18D-03 16158.92</font>
<br><font size=-1> 3 1
1 1.01720785 -0.03247121
-289.53099163 -0.00154964 -0.00012322
0.30D-04 0.17D-04 31220.32</font>
<br><font size=-1> 3 2
2 1.02481909 -0.03321994
-289.35289000 -0.00213037 -0.00027419
0.19D-03 0.23D-04 31220.32</font>
<br><font size=-1> 3 3
3 1.02740102 -0.03065364
-289.29008987 -0.00298289 -0.00083818
0.79D-03 0.55D-04 31220.32</font>
<br><font size=-1> 3 4
4 1.02574216 -0.03010446
-289.27533892 -0.00225236 -0.00041099
0.37D-03 0.33D-04 31220.32</font>
<br><font size=-1> 4 1
1 1.01801863 -0.03262053
-289.53114095 -0.00014932 -0.00001538
0.31D-05 0.23D-05 46324.23</font>
<br><font size=-1> 4 2
2 1.02955580 -0.03363353
-289.35330359 -0.00041359 -0.00008552
0.50D-04 0.74D-05 46324.23</font>
<br><font size=-1> 4 3
3 1.06448106 -0.03343642
-289.29287265 -0.00278278 -0.00183745
0.12D-02 0.16D-03 46324.23</font>
<br><font size=-1> 4 4
4 1.03717449 -0.03089536
-289.27612981 -0.00079090 -0.00028088
0.19D-03 0.26D-04 46324.23</font>
<br><font size=-1> 5 1
1 1.01808184 -0.03263880
-289.53115922 -0.00001827 -0.00000204
0.37D-06 0.33D-06 61398.65</font>
<br><font size=-1> 5 2
2 1.03137196 -0.03375352
-289.35342358 -0.00011999 -0.00002555
0.14D-04 0.23D-05 61398.65</font>
<br><font size=-1> 5 3
3 1.12110991 -0.03718917
-289.29662540 -0.00375275 -0.00196139
0.11D-02 0.17D-03 61398.65</font>
<br><font size=-1> 5 4
4 1.04567125 -0.03141293
-289.27664739 -0.00051758 -0.00023078
0.13D-03 0.21D-04 61398.65</font>
<br><font size=-1> 6 1
1 1.01810127 -0.03264119
-289.53116161 -0.00000239 -0.00000034
0.60D-07 0.57D-07 76510.95</font>
<br><font size=-1> 6 2
2 1.03236713 -0.03378679
-289.35345685 -0.00003327 -0.00000755
0.43D-05 0.67D-06 76510.95</font>
<br><font size=-1> 6 3
3 1.19854965 -0.04044042
-289.29987664 -0.00325124 -0.00130208
0.75D-03 0.12D-03 76510.95</font>
<br><font size=-1> 6 4
4 1.05249199 -0.03180415
-289.27703860 -0.00039121 -0.00020566
0.13D-03 0.19D-04 76510.95</font>
<br><font size=-1> 7 1
1 1.01812107 -0.03264160
-289.53116202 -0.00000041 -0.00000006
0.11D-07 0.11D-07 91606.57</font>
<br><font size=-1> 7 2
2 1.03305901 -0.03379696
-289.35346702 -0.00001017 -0.00000262
0.15D-05 0.21D-06 91606.57</font>
<br><font size=-1> 7 3
5 1.13347364 -0.00623017
-289.26566640 0.03421024 -0.01737878
0.89D-02 0.15D-02 91606.57</font>
<br><font size=-1> 7 4
4 1.07068219 -0.03251439
-289.27774884 -0.00071024 -0.00088751
0.47D-03 0.78D-04 91606.57</font>
<br><font size=-1> 8 1
1 1.01812397 -0.03264167
-289.53116209 -0.00000007 -0.00000001
0.23D-08 0.22D-08106717.13</font>
<br><font size=-1> 8 2
2 1.03332270 -0.03380026
-289.35347032 -0.00000330 -0.00000088
0.55D-06 0.68D-07106717.13</font>
<br><font size=-1> 8 3
5 1.07889738 -0.00607870
-289.26551492 0.00015148 -0.03222493
0.16D-01 0.21D-02106717.13</font>
<br><font size=-1> 8 4
4 1.05177145 -0.03130259
-289.27653705 0.00121180 -0.00060504
0.31D-03 0.45D-04106717.13</font>
<br><font size=-1> 9 1
1 1.01812416 -0.03264167
-289.53116210 0.00000000 -0.00000001
0.23D-08 0.22D-08119708.23</font>
<br><font size=-1> 9 2
2 1.03341684 -0.03380131
-289.35347137 -0.00000105 -0.00000032
0.21D-06 0.23D-07119708.23</font>
<br><font size=-1> 9 3
4 1.13064238 -0.02023358
-289.27966981 -0.01415489 -0.00623864
0.24D-02 0.60D-03119708.23</font>
<br><font size=-1> 9 4
5 1.04892436 -0.03114716
-289.27638162 0.00015543 -0.00016694
0.74D-04 0.17D-04119708.23</font>
<br><font size=-1> 10 1
1 1.01812418 -0.03264167
-289.53116210 0.00000000 -0.00000001
0.23D-08 0.22D-08132699.73</font>
<br><font size=-1> 10 2
2 1.03350680 -0.03380172
-289.35347178 -0.00000041 -0.00000015
0.10D-06 0.10D-07132699.73</font>
<br><font size=-1> 10 3
4 1.16027856 -0.01919037
-289.27862660 0.00104321 -0.01683630
0.77D-02 0.17D-02132699.73</font>
<br><font size=-1> 10 4
5 1.05174415 -0.03123047
-289.27646493 -0.00008331 -0.00001238
0.87D-05 0.12D-05132699.73</font>
<br><font size=-1> 11 1
1 1.01812439 -0.03264167
-289.53116210 0.00000000 -0.00000001
0.22D-08 0.22D-08145936.88</font>
<br><font size=-1> 11 2
2 1.03357123 -0.03380191
-289.35347197 -0.00000019 -0.00000007
0.49D-07 0.49D-08145936.88</font>
<br><font size=-1> 11 3
5 1.09226379 0.00434927
-289.25508696 0.02353964 -0.02822291
0.13D-01 0.19D-02145936.88</font>
<br><font size=-1> 11 4
4 1.05341271 -0.03124916
-289.27648361 -0.00001868 -0.00000717
0.47D-05 0.60D-06145936.88</font>
<br><font size=-1> </font>
<p>*****In the case of the 2A1 states
<p><font size=-1> ITER. STATE ROOT
NORM CORR.ENERGY TOTAL
ENERGY ENERGY CHANGE DEN1
VAR(S) VAR(P) TIME</font>
<br><font size=-1> 1 1
6 1.00000000 0.00000000
-289.21030839 0.00000000 -0.03094616
0.14D-01 0.30D-02 204.68</font>
<br><font size=-1> 2 1
6 1.02220453 -0.03561498
-289.24592337 -0.03561498 -0.00246448
0.17D-02 0.26D-03 1421.84</font>
<br><font size=-1> 3 1
6 1.04507088 -0.04032655
-289.25063494 -0.00471157 -0.00155849
0.20D-02 0.12D-03 2616.44</font>
<br><font size=-1> 4 1
6 1.20751866 -0.04711402
-289.25742240 -0.00678747 -0.00520467
0.61D-02 0.41D-03 3858.93</font>
<br><font size=-1> 5 1
7 1.12753931 -0.03238077
-289.24268916 0.01473325 -0.00479783
0.71D-02 0.29D-03 5162.34</font>
<br><font size=-1> 6 1
7 1.03846171 -0.02692988
-289.23723827 0.00545088 -0.00843053
0.62D-02 0.10D-02 6515.73</font>
<br><font size=-1> 7 1
6 1.21185148 -0.04567927
-289.25598766 -0.01874938 -0.00879992
0.93D-02 0.80D-03 7849.84</font>
<br><font size=-1> Denominator 1c22000000000000
AOrb= 1Den (unshifted)= 0.1843</font>
<br><font size=-1> 8 1
7 1.20760402 0.00312528
-289.20718311 0.04880455 -0.04414078
0.58D-01 0.30D-02 9176.60</font>
<br><font size=-1> 9 1
7 1.06983578 -0.01591899
-289.22622738 -0.01904427 -0.03248775
0.19D-01 0.34D-02 10525.92</font>
<br><font size=-1> 10 1
7 1.08231807 -0.03316201
-289.24347040 -0.01724302 -0.00339384
0.35D-02 0.23D-03 11889.01</font>
<br><font size=-1> 11 1
7 1.47180942 -0.01261918
-289.22292757 0.02054283 -0.04251522
0.43D-01 0.50D-02 13242.01</font>
<br><font size=-1> 12 1
7 1.02589777 -0.03361032
-289.24391870 -0.02099113 -0.00293806
0.27D-02 0.15D-03 14586.69</font>
<br><font size=-1> 13 1
6 1.05092239 -0.03839943
-289.24870781 -0.00478911 -0.00080289
0.58D-03 0.83D-04 15938.06</font>
<br><font size=-1> 14 1
6 1.06174993 -0.03976244
-289.25007083 -0.00136302 -0.00057309
0.60D-03 0.37D-04 17298.33</font>
<br><font size=-1> 15 1
6 1.08031831 -0.04086986
-289.25117824 -0.00110741 -0.00041060
0.41D-03 0.32D-04 18651.48</font>
<br><font size=-1> 16 1
6 1.09254858 -0.04166859
-289.25197697 -0.00079873 -0.00080338
0.12D-02 0.31D-04 19967.20</font>
<br><font size=-1> 17 1
7 1.64093601 -0.03081394
-289.24112232 0.01085465 -0.02791623
0.22D-01 0.29D-02 21272.58</font>
<br><font size=-1> Denominator 1c22000000000000
AOrb= 1Den (unshifted)= 0.1954</font>
<br><font size=-1> 18 1
7 1.02915560 -0.00795707
-289.21826546 0.02285686 -0.03609556
0.26D-01 0.29D-02 22566.02</font>
<br><font size=-1> 19 1
6 1.26757687 -0.05155008
-289.26185847 -0.04359301 -0.00881198
0.77D-02 0.68D-03 23909.77</font>
<br><font size=-1> 20 1
7 1.10745084 -0.01736312
-289.22767151 0.03418696 -0.02491111
0.43D-01 0.16D-02 25245.63</font>
<br><font size=-1> 21 1
7 1.03858641 -0.03311457
-289.24342296 -0.01575145 -0.00283130
0.24D-02 0.25D-03 26589.32</font>
<br><font size=-1> 22 1
6 1.06764920 -0.03770653
-289.24801492 -0.00459196 -0.00106471
0.93D-03 0.79D-04 27936.41</font>
<br><font size=-1> 23 1
6 1.12520495 -0.04010023
-289.25040861 -0.00239369 -0.00109856
0.12D-02 0.88D-04 29279.03</font>
<br><font size=-1> 24 1
6 1.24703577 -0.04256636
-289.25287474 -0.00246613 -0.00149389
0.21D-02 0.96D-04 30647.51</font>
<br><font size=-1> 25 1
7 1.12642115 -0.03275260
-289.24306098 0.00981376 -0.01580149
0.12D-01 0.98D-03 32032.19</font>
<br><font size=-1> 26 1
6 1.39423970 -0.05365906
-289.26396744 -0.02090646 -0.01226527
0.11D-01 0.10D-02 33393.54</font>
<br><font size=-1> Denominator 1c22000000000000
AOrb= 1Den (unshifted)= 0.1880</font>
<br><font size=-1> 27 1
7 1.13623648 -0.00059385
-289.21090224 0.05306521 -0.04151603
0.47D-01 0.31D-02 34739.69</font>
<br><font size=-1> 28 1
7 1.01666668 -0.02652342
-289.23683181 -0.02592957 -0.00964246
0.62D-02 0.93D-03 36089.32</font>
<br><font size=-1> 29 1
7 1.04898788 -0.03604619
-289.24635457 -0.00952277 -0.00159088
0.15D-02 0.11D-03 37451.99</font>
<br><font size=-1> </font>
<p>I would very much appreciate any kind of suggestion.
<p>Sincerely yours,
<br>Apostolos KALEMOS
<p>--
<br>Apostolos Kalemos
<br>National and Kapodistrian University of Athens
<br>Department of Chemistry
<br>Laboratory of Physical Chemistry
<br>PO Box 64004, 157 10 Zografou
<br>Athens-Greece
<br>---
<br>tel :+(301)7274569
<br>fax :+(301)7274752
<br>e-mail :kalemos@chem.uoa.gr
<br> </html>