For recent work on molecules containing transition metals see D.
Zmatrix for windows 10 full#
A full set of F12 basis sets for the $p$-block elements Ga-Rn will be added in the very near future. In particular these include the aug-cc-pVnZ-PP/OptRI and aug-cc-pwCVnZ-PP/OptRI sets for the group 11 and 12 transition metals. Hill for explicitly correlated methods have been included. 109, 2607 (2011) for alternative approximations.įurther basis sets of K. Werner, Application of explicitly correlated coupled-cluster methods to molecules containing post-3$d$ main group elements, Mol. Manby, Explicitly correlated coupled-cluster methods with pair-specific geminals, Mol. Other recent work (partly already included in Molpro2010.1) is described in H.-J. 132, 231102 (2010) has been implemented for closed-shell cases (in Molpro, this is denoted F12c). The (F12*) approximation proposed by Hättig et al. Currently, the method is implemented only for single-state calculations, but an extension to multi-state cases is under development and will be provided in the near future.Įxplicitly correlated multireference theories: RS2-F12, MRCI-F12 Furthermore, additional configuration spaces are internally contracted (as in the RS2C code), resulting in a much improved efficiency, particularly for cases with many inactive orbitals. Thus, in principle any number of inactive orbitals can be correlated, without the previously existing limitation to 32 correlated orbitals.
Zmatrix for windows 10 code#
As compared to the old MRCI code it has the following advantages: (i) inactive orbitals (correlated in MRCI but closed-shell in the reference function) are treated explicitly, i.e., no density matrices and coupling coefficients need to be computed that involve these orbitals. References for PNO-LMP2 and PNO-LMP2-F12 are given under “New features for Molpro2015.1”.Ī new internally contracted MRCI code is now available.
The largest applications so far include molecules with up to about 300 atoms and 10000 basis functions. For medium size cases where canonical calculations are still feasible, the PNO-LCCSD(T)-F12 is up to an order of magnitude faster than the canonical CCSD(T)-F12 program, while relative energies typically differ by only 0.2 kcal/mol. This program yields results that are very close to the corresponding canonical CCSD(T)-F12 ones. Explicitly correlated well parallelized PNO methods are now available up to the PNO-LCCSD(T)-F12 level.
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