Re: Demo version

Posted by Björn Roos on February 17, 2005 at 13:42:26:

In Reply to: Re: Demo version posted by Valerij Gurin on February 17, 2005 at 11:30:45:

:
: : 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

The basis set labels in MOLCAS refer to the Gaussian basis functions, not to the atomic orbitals. Gaussian basis funcations are: 1s for all s-type functions, 2p for all p-type, 3d for all d-type, etc.... Thus a 3s orbital is a linear combination of 1s type contracted Gaussian functions. etc. This is true in all codes that uses Gaussian basis functions.
Best Regards
Björn Roos

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Comments:
: : : : : 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 : : The basis set labels in MOLCAS refer to the Gaussian basis functions, not to the atomic orbitals. Gaussian basis funcations are: 1s for all s-type functions, 2p for all p-type, 3d for all d-type, etc.... Thus a 3s orbital is a linear combination of 1s type contracted Gaussian functions. etc. This is true in all codes that uses Gaussian basis functions. : Best Regards : Björn Roos

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