Caspt2 nwchem manual geometry

The manual is divided into 12 chapters and 3 appendices, which are briefly summarized below. After installing Q-Chem, and making necessary adjustments to your user account, it is recommended that particular attention be given to Chapters 3 and 4.The latter chapter has been formatted so that advanced users can quickly find the information they require, while supplying new users with a moderate MOLCAS is an ab initio computational chemistry program, developed as a joint project by a number of international institutes. Focus in the program is placed on methods for calculating general electronic structures in molecular systems in both ground and excited states . 26.7 CASPT2 gradients P. Celani and H.-J. Werner, J. Chem. Phys. 119, 5044 (2003)) CASPT2 analytic energy gradients are computed automatically if a FORCE or OPTG command follows (see sections 38 and 39).Analytical gradients are presently only available for RS2 calculations (not RS2C), and only for the standard (not G1, G2 etc). NWChem is part of the geometry # units are in angstroms. C 0 0 0 . H 0 0.9885 -0.4329. Information about scalability and performanceDownload your own versionDetailed documentation and user manual. Science that can be done. Extensive documentation! 30 Questions? Title: Slide 1 NWChem User Documentation Release 5.1.1 Molecular Sciences Software Group W.R. Wiley Environmental Molecular Sciences Laboratory Paci?c Northwest National Laboratory P.O. Box 999, Richland, WA 99352 August 2008 Example I: MP2 calculations for Benzene In this example we will calculate the ground state energy of the benzene molecule employing the MP2 (second order Moller-Plesat perturbation theory, and using the MP2 module in NWChem with a RHF reference |Ф>. Input file: echo geometry units angstroms print xyz autosym symmetry d6h GEOMETRY autosym Ge -2.463788 -1.644679 -1.672689 Ge 1.026352 2.777996 1.672983-----O -2.372170 0.094069 -1.883851 O -0.822363 -2.226157 -1.882592 O 1.207494 3.268003 0.000000 O -2.736178 2.158110 0.000000 For more information see the NWChem manual at 8.3 caspt2. Second order [27,28] and section of the examples manual. Specifies which root to be relaxed in a geometry optimization of a multi state CASPT2 wave function. Defaults to the highest root or root defined by the same keyword in the RASSCF module. I have read Gaussian manual and the closest question I can find on Researchgate. CCSD(t), CASSCF, CASPT2, or even DMRG. I want to use CASSCF to do the excited-state geometry optimization To get EOM-CCSD spectrum with oscillator strengths the dipole option should fe included in tce section of NWChem input. Notes to Turbomole users: There is a partial support of Turbomole files via MOLDEN format. To generate MOLDEN file you can use tm2molden utility that is a part of Turbomole package. Notes to ORCA users: