From NWChem
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| 11:36:24 AM PDT - Thu, Jun 21st 2012 |
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Dear all,
I'm planning to use the relativistic ANO-RCC basis set (relativistic contracted
atomic natural orbitals) for some alkaline clusters. Since it is a very expensive
basis I intend to use a reduced version of it (a subset) by throwing away some general
contractions (one or two contractions per angular momentum).
From the literature I gathered recently I can do this straight eliminatiom without
recontraction, since the contraction coefficients for the contracted ANO basis set
are the expansion coefficients in terms of the uncontracted set of natural orbitals
(i.e. eigenfunctions of the one-electron density matrix D). The only criteria is
to eliminate coefficients associated to very small eigenvalues called "natural
occupation numbers" (NOs).
Does anybody out there knows if the contraction coefficients listed in the NWCHEM
format are ordered by decreasing NO, something like the following example:
decreasing NO
---------------------------------------------------------->
| Li S
| 9497.9344000000 0.00009669 -0.00001245 ... -0.00030282
| 1416.8112000000 0.00060871 -0.00007839 ... -0.00010821
| 321.4599400000 0.00310152 -0.00040071 ... -0.01796344
| 91.1241630000 0.01266905 -0.00164525 ... -0.03355851
| 29.9998910000 0.04248013 -0.00563460 ... -1.31291580
| 11.0176310000 0.11501833 -0.01590781 ... 1.79208540
| 4.3728010000 0.23986501 -0.03612582 ... 0.46208290
| 1.8312560000 0.35843001 -0.06459928 ... -4.24788632
| 0.8022610000 0.30485278 -0.10083218 ... 6.59391203
| 0.3626480000 0.08824262 -0.09757614 ... -4.97139570
| 0.1139950000 -0.00084459 0.23012159 ... 1.99865736
| 0.0512370000 -0.00794396 0.61023898 ... 0.09345883
| 0.0224680000 -0.00376442 0.28494061 ... -1.21940644
| 0.0078600000 -0.00008869 0.00402690 ... 0.71451366
v
decreasing
exponents
I apologize if this is a very specialized topic for this forum, but I would
really appreciate if someone could help me somewhow, at least redirecting me to
the right path. I seemed to have reached a dead end here.
Best regards,
Domingos
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