Posted by Valerij Gurin on February 17, 2005 at 11:30:45:
In Reply to: Re: Demo version posted by Valera Veryazov on February 16, 2005 at 16:45:56:
: so you have 4s and 3p basis functions on Cl.
Thanks. Is the meaning of symbols like "1s" "2pz,x,y" usual?
MO matrix for this calc tells that several 1s and 2p contribute. I would expect
some 3p also ....
Orbital 1 2 3 4 5 6 7 8 9
Energy -104.8211 -10.5722 -8.0425 -1.1891 -0.6566 0.2382 0.5091 0.5959 1.1623
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000
1 CL 1s -0.9965 0.2868 0.0043 0.0754 -0.0317 -0.0245 0.0412 0.0607 -0.0365
2 CL 1s -0.0126 -1.0308 -0.0155 -0.3422 0.1502 0.1105 -0.0248 -0.0986 0.0731
3 CL 1s 0.0040 -0.0233 0.0028 0.6783 -0.2906 -0.2771 1.0151 1.2989 -0.7622
4 CL 1s -0.0028 0.0087 -0.0038 0.2315 -0.3892 -1.5617 -1.9169 -1.7556 1.8163
5 CL 2pz 0.0001 0.0137 -0.9925 0.0747 0.2351 -0.1233 0.1150 -0.1912 -0.2408
6 CL 2pz -0.0003 0.0023 -0.0234 -0.1676 -0.5764 0.3548 -0.4979 0.7343 0.9623
7 CL 2pz 0.0007 -0.0025 0.0074 -0.0026 -0.1084 1.3916 1.5090 -0.4919 -1.3105
8 H 1s -0.0005 0.0007 -0.0006 0.2317 0.3125 0.1238 0.5073 -0.0852 1.3157
9 H 1s 0.0013 -0.0035 0.0038 0.0435 0.2642 2.5439 0.8495 0.6405 -2.3388
Known programs (Gaussian, e g) have more clear output in this subject:
Molecular Orbital Coefficients
1 2 3 4 5
(SG)--O (SG)--O (SG)--O (PI)--O (PI)--O
EIGENVALUES -- -104.83461 -10.57603 -8.04489 -8.04003 -8.04003
1 1 H 1S 0.00024 -0.00056 0.00117 0.00000 0.00000
2 2S -0.00082 0.00248 -0.00335 0.00000 0.00000
3 2 Cl 1S 0.99654 -0.28683 -0.00342 0.00000 0.00000
4 2S 0.01260 1.03105 0.01246 0.00000 0.00000
5 2PX 0.00000 0.00000 0.00000 0.00000 0.99359
6 2PY 0.00000 0.00000 0.00000 0.99359 0.00000
7 2PZ -0.00010 -0.01114 0.99276 0.00000 0.00000
8 3S -0.00385 0.02260 -0.00215 0.00000 0.00000
9 3PX 0.00000 0.00000 0.00000 0.00000 0.02025
10 3PY 0.00000 0.00000 0.00000 0.02025 0.00000
11 3PZ 0.00013 -0.00166 0.02279 0.00000 0.00000
12 4S 0.00238 -0.00744 0.00288 0.00000 0.00000
13 4PX 0.00000 0.00000 0.00000 0.00000 -0.00445
14 4PY 0.00000 0.00000 0.00000 -0.00445 0.00000
15 4PZ -0.00047 0.00185 -0.00692 0.00000 0.00000
6 7 8 9 10
(SG)--O (SG)--O (PI)--O (PI)--O (SG)--V
EIGENVALUES -- -1.12618 -0.61347 -0.47906 -0.47906 0.15325
1 1 H 1S 0.15317 -0.29222 0.00000 0.00000 0.18282
2 2S 0.03853 -0.26844 0.00000 0.00000 1.66826
3 2 Cl 1S 0.07815 0.02520 0.00000 0.00000 -0.02232
4 2S -0.35597 -0.11813 0.00000 0.00000 0.10400
5 2PX 0.00000 0.00000 0.00000 -0.28043 0.00000
6 2PY 0.00000 0.00000 -0.28043 0.00000 0.00000
7 2PZ 0.04588 -0.22667 0.00000 0.00000 -0.15559
8 3S 0.70888 0.23562 0.00000 0.00000 -0.23333
9 3PX 0.00000 0.00000 0.00000 0.72737 0.00000
10 3PY 0.00000 0.00000 0.72737 0.00000 0.00000
11 3PZ -0.11125 0.57207 0.00000 0.00000 0.42004
12 4S 0.29574 0.25533 0.00000 0.00000 -0.80745
13 4PX 0.00000 0.00000 0.00000 0.41059 0.00000
14 4PY 0.00000 0.00000 0.41059 0.00000 0.00000
15 4PZ -0.01806 0.17294 0.00000 0.00000 0.96543
11 12 13 14 15
(SG)--V (SG)--V (PI)--V (PI)--V (SG)--V
EIGENVALUES -- 0.57964 0.61893 0.62111 0.62111 0.98555
1 1 H 1S -0.17672 0.40436 0.00000 0.00000 -1.24463
2 2S -0.66548 0.42037 0.00000 0.00000 1.91172
3 2 Cl 1S -0.07665 0.00758 0.00000 0.00000 0.02361
4 2S 0.10670 0.02029 0.00000 0.00000 -0.04785
5 2PX 0.00000 0.00000 0.00000 0.29895 0.00000
6 2PY 0.00000 0.00000 0.29895 0.00000 0.00000
7 2PZ 0.07303 0.24850 0.00000 0.00000 0.17607
8 3S -1.70087 0.27436 0.00000 0.00000 0.47321
9 3PX 0.00000 0.00000 0.00000 -1.16362 0.00000
10 3PY 0.00000 0.00000 -1.16362 0.00000 0.00000
11 3PZ -0.23938 -1.02157 0.00000 0.00000 -0.62336
12 4S 2.22097 -0.66755 0.00000 0.00000 -1.18974
13 4PX 0.00000 0.00000 0.00000 1.23452 0.00000
14 4PY 0.00000 0.00000 1.23452 0.00000 0.00000
15 4PZ -0.25501 1.59279 0.00000 0.00000 0.93806
Sorry, if I did not understand yet clearly this point in MOLCAS,
but having the above results for Cl only with 2p I considered this as the deficiency of the Demo version.
Will be the same in the standard full MOLCAS?
Regards,
Valerij