What is a gaussian basis set?
Gaussian basis sets are identified by abbreviations such as N-MPG*. N is the number of Gaussian primitives used for each inner-shell orbital. The hyphen indicates a split-basis set where the valence orbitals are double zeta.
What is Aug CC pVTZ?
For example, the AUG-cc-pVTZ basis places one s, one d, and one p diffuse functions on hydrogen atoms, and one d, one p, one d, and one f diffuse functions on B through Ne and Al through Ar. They are constructed by removing diffuse functions from the Aug basis sets.
What is STO 3G?
The STO-3G basis is a very well-known minimal basis set which contracts 3 Gaussian functions to approximate the more accurate (but more difficult to compute) Slater type orbitals. Hence, a double-zeta basis set for hydrogen would have two functions, and a true double-zeta basis set for carbon would have 10 functions.
What is Dlpno CCSD?
DLPNO-CCSD(T) stands for the domain-based local pair natural orbital methods. It has been implemented in ORCA quantum chemistry software, which developed by Frank Neese.
What are pair natural orbitals?
Pair natural orbitals are eigenvectors of the “pair density matrix”.
Is the def2-tzvp basis set not implemented in Gaussian?
I just want to add few comments. If you’re using some really old version of Gaussian, the keyword ‘def2tzvp’ and other similar basis set may not work, since they were not implemented in Gaussian that time and you’ll get a syntax error.
Which is a minimally augmented def2-xvp basis set?
– Minimally augmented def2-XVP basis sets as defined by Truhlar et al . These basis sets are the traditional def2-XVP basis sets that have been augmented with diffuse s- and p- functions in a systematic way (exponents of functions set to 1/3 of the exponent of the lowest function in the non-augmented basis set).
Can a basis set be augmented with diffuse function?
These basis sets may be augmented with diffuse functions by adding the AUG- prefix to the basis set keyword (rather than using the + and ++ notation—see below).
Is the EPR-II a double zeta basis set?
EPR-II is a double zeta basis set with a single set of polarization functions and an enhanced s part: (6,1)/ [4,1] for H and (10,5,1)/ [6,2,1] for B to F. EPR-III is a triple-zeta basis set including diffuse functions, double d-polarizations and a single set of f-polarization functions.