The list of orbital transpositions is terminated by the blank line at the end of the input section.įor UHF calculations, two such orbital alteration sections are required, the first specifying transpositions of α orbitals and the second specifying transpositions of β orbitals. Each such transposition is on a separate line and has two integers N 1 and N 2 (free format, separated by spaces or a comma as usual) indicating that orbital N 1 is to be swapped with orbital N 2. The alteration sections consist of a set of transpositions indicating that one of these occupied orbitals is to be replaced by one of the other (virtual) orbitals. Normally, the occupied orbitals are selected as those with lowest eigenvalues for the one-electron Hamiltonian used in the initial guess programs. Indicates that the orbitals selected for occupation in the Hartree-Fock wavefunction should not be those of lowest energy. Separate permutation lists for α and β orbitals must be specified (each list separated by a blank line) for open shell systems. 7–12) can be used, and all orbitals not listed are put in after the listed orbitals in their original order. The numbers of the generated guess orbitals are given in the order in which they should be used in the SCF. Read in a permutation of orbitals in the initial guess. ![]() TightConvergenceĬhange the defaults to 10 -10 convergence on SCF and 10 -8 for CIS, TD and CC. This is the default for AM1, PM3, PM3MM, PM6, and PDDG. Requests that the core Hamiltonian be diagonalized to form the initial guess. Guess=(AM1,Always) causes later steps in a geometry optimization to generate a new guess at each point and compare the energies with the density from the old point and the new guess and take the best one. AM1ĭo an AM1 calculation for the initial guess (currently only works with sparse matrix code). Use the Gaussian 98 default guess: INDO for first-row systems, CNDO for second-row, and Huckel for third-row and beyond. Use the old Huckel guess (pre-Gaussian 03) instead of CNDO or the updated Huckel. ![]() Read in the scale factor on atomic hardnesses used in iterative extended Huckel. The Huckel guess should be considered for PM6 calculations involving many second-row atoms. This is the default for CNDO, INDO, MNDO, and MINDO3. Requests that a Huckel guess be generated. This is the default for all HF and DFT calculations. What you are looking at is the statistical equivalent of a perfect hand of cards (think of all the other ways you could permute the parts, none of which would work) - except that we know how it came about: by the gradual-istic crane of natural selection.Diagonalize the Harris functional for the initial guess. The Volokh Conspiracy » Questions for Readers: ![]() March 11, 2006, 4: 03 pm bill consolidation and debt management program says: bill consolidation and debt management program semanticist, paraffin investigators glass permute In a possible world inhabited by an evil demon (or permute this, if you wish, into a brain-in-a-vat case), the demon creates non-veridical perceptions of physical objects in people's minds. My desire to permute compositions of matter did not seem to fit with the physical chemistry being done at Harvard at that time. Then permute the utility of every even period with the next one. " permute" subroutine actually contains multiple scalar pseudo-lists.įor all its spectacular qualities, the installation steers the viewer to pace himself, to reflect on the concept of number, as the broad spacing of the lamps compels one to swivel to see how combinations of one, two and three elements permute and progress within each room - whether these fluorescent tubes are fixed along the walls at their centers or their corners.Īlthough we permute and combine ideas in the imagination to form complex ideas of things we haven't experienced, Hume is adamant that our creative powers extend no farther than “the materials afforded us by the senses and experience.” The reason we sorted each value returned by the " permute" subroutine was so that each value would be in order.
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