Alternatively, you may use Pop=NBOSave to save the NBOs, which are often the best choice for starting CAS orbitals. You need to include Pop=Reg in the route section of the preliminary job in order to include the orbital coefficient information in the output (use Pop=Full for cases where you need to examine more than just the few lowest virtual orbitals).
#PERMUTE SYNONYM FULL#
Alternatively, a full Hartree-Fock single point calculation may be done, and the subsequent job will include Guess=(Read,Permute) in order to retrieve and then modify the computed initial guess from the checkpoint file. A prior run with Guess=Only can be used to quickly determine the orbital symmetries (see the first example below). Normally, Guess=Alter or Guess=Permute is necessary to ensure that the orbitals which are selected involve the electrons of interest and that they are correlated correctly. In Gaussian 16, algorithmic improvements make an active space of up to about 16 orbitals feasible. Similarly, a 4 electron, 6 orbital CAS on a triplet would include the highest 3 occupied orbitals (one of which is doubly occupied and two singly occupied in the guess determinant) and the lowest 3 virtual orbitals. Since 2 occupied orbitals were included, the lowest 4 virtual orbitals would become part of the active space. Enough virtual orbitals to make a total of 6 orbitals.Thus, the 2 highest occupied MOs would be included. Enough occupied orbitals from the guess to provide 4 electrons.Thus, for a 4-electron, 6-orbital CAS-specified as CASSCF(4,6)-on a closed-shell system, the active space would consist of: Note that options may be interspersed with N and M in any order.īy default, the active space is defined assuming that the electrons come from the highest occupied orbitals in the initial guess determinant and that the remaining orbitals required for the active space come from the lowest virtuals of the initial guess.
![permute synonym permute synonym](https://englishstudypage.com/wp-content/uploads/2017/04/instead-of-very.png)
The number of electrons ( N) and the number of orbitals ( M) in the active space for a CASSCF must be specified following the keyword: CASSCF( N, M). An MC-SCF calculation is a combination of an SCF computation with a full CI involving a subset of the orbitals this subset is known as the active space. Represent (Verb) - To establish a mapping (of mathematical elements or sets).This method keyword requests a Complete Active Space Multiconfiguration SCF (MC-SCF).
![permute synonym permute synonym](https://inspirassion.com/media/fr_synonym_inverser.png)
"We cannot represent this knowledge to our formal reason" Represent (Verb) - Tell or show, often with explanation and alternatives. "our parents represented to us the need for more caution" Represent (Verb) - Point out or draw attention to in protest or remonstrance. "He represented this book as an example of the Russian 19th century novel" Represent (Verb) - Describe or present, usually with respect to a particular quality. Represent (Verb) - (performing arts) perform (a play), especially on a stage. "She wants to represent Lady Macbeth, but she is too young for the role" Represent (Verb) - (performing arts) Perform a role or part. "The painter represented his wife as a young girl" Represent (Verb) - (art) create an image or likeness of. Represent (Verb) - Be the defence counsel for someone in a trial. "This sum represents my entire income for a year" "This compositional style is represented by this fugue" Represent (Verb) - Serve as a means of expressing something. Represent (Verb) - Be a delegate or spokesperson for represent somebody's interest or be a proxy or substitute for, as of politicians and office holders representing their constituents, or of a tenant representing other tenants in a housing dispute. "This period is represented by Beethoven" Represent (Verb) - Be representative or typical for. "What does the Statue of Liberty represent?" Represent (Verb) - Express indirectly by an image, form, or model be a symbol. "Because of the sound changes in the course of history, an 'h' in Greek represents an 's' in Latin" Represent (Verb) - Take the place of or be parallel or equivalent to.