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Gaussian program keywords

The CBS methods are available as keywords in the Gaussian program. The CBS-Q, CBS-q, and CBS-4 methods are incorporated in Gaussian 9475 and later versions. The CBS-QB3 method is available in Gaussian 98."... [Pg.177]

In the GAUSSIAN program [32], the keyword LSDA requests the Barth-Hedin interpolation formula in which ectis) and eftis) have the analytic form of Eq. (73) but employ parameters that were fitted to the correlation energy of a UEG calculated in the random-phase approximation (RPA). [Pg.685]

Similar problems can be set for CH2FCH2F, NHF=NHF, and many related species.] 6.3. [For this problem, it is assumed that your ESS program can perform finite-field calculations for chosen electric fields along chosen directions. In the Gaussian program, use the NOSYMM keyword to obtain the desired molecular orientation with respect to Cartesian x-y axes.]... [Pg.154]

The root=l parameter of the CIS keyword specifies the excited state i = 1 (consistent with the notation in Sidebar 11.1), and density=current requests that density corrections for this excited state (rather than the default ground state) he stared for subsequent NBO analysis ( pop=nboread ). The fixdm keyword in the nbokeylist applies an additional correction to prevent unphysical (negative or Pauli-violating) orbital populations from the CIS-corrected density as approximated by the Gaussian program. [Pg.255]

There are three basic CBS methods CBS-4 (for fourth-order extrapolation), CBS-Q (for quadratic Cl) and CBS-APNO (or CBS-QCI/APNO, for asymptotic pair natural orbitals), in order of increasing accuracy (and increasing computer time). These methods are available with keywords in the Gaussian 94 and 98 programs. [Pg.274]

These two fiinctionals differ in the form ofthe VWN correlation functional that they use. References in ilic literature to the LSDA functional usually refer to SVWN5, but some earlier references meant SVWN by LSDA. Gaussiatfs L A keyword is a synonym for VWN. However, other DFT programs refer to what Gaussian c s SVWN5 as LSDA. Check program documentation carefully when making o)mparison of various LSDA functionals. For these reasons, we do not use the term LSDA at all. [Pg.87]

In the Gaussian series of programs, the properties of the correlated wavefunction are obtained only if the density=current keyword is supplied. [Pg.34]

Sidebar 11.1, variational multistate methods generally involve finding a desired root of the characteristic secular polynomial equation for the multistate Hamiltonian matrix H associated with the chosen theoretical level (method and basis set). In this simplified introduction, we focus on some current multistate options of the Gaussian 09 (G09) program system, describing the keyword syntax for specifying the chosen root and available options (if any) for NBO/NRT analysis of the resulting wavefunction. [Pg.253]


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Gaussian/82 program

Keyword

Keywords

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