CASSI method

The method has become known as the CASSCF State Interaction (CASSI) method and is also effective for long CAS-CI expansions and was recently extended to handle the integrals of the spin-orbit Flamiltonian.34... 

There exists today an alternative approach which has made MCSCF calculations on excited states feasible, also for rather large systems. A method has been developed which makes it easy to obtain orthogonal wave functions and transition densities from CASSCF wave functions optimized independently for a number of excited states of different or the same symmetry as the ground state. The method has been called the CAS State Interaction (CASSI) method. It will be briefly described below. 

These results and also the results for the excitation energies will of course be modified by dynamical correlation effects, which will be accounted for by means of MR-CI calculations based on the CASSCF orbitals for each state. The transition moments will be computed using the CASSI method, where the two A are allowed to interact. The final results can be expected to be accurate to within 0.1 eV for the excitation energies and 10% for the transition moments. The study of the CCCN system is not yet finished. Hopefully some result can be presented in the lectures. 

CASSCF wave functions with their own sets of optimized orbitals, which where then not orthogonal to each other. The CAS State interaction CASSI, method made it possible to compute efficiently first and second order transition density matrices for any type of CASSCF wave functions [16, 17]. The method is used to compute transition dipole moments in spectroscopy and also in applications where it is advantageous to use localized orbitals, for example in studies of charge transfer reactions [18]. Today, the same approach is used to construct and solve a spin-orbit Hamiltonian in a basis of CASSCF wave functions [19]. 

A method to deal with this problem was solved by P.-A. Malmqvist 20 years ago [64,65]. The method has become known as the CASSCF State Interaction (CASSI) method and is effective also for long CAS-CI expansions. It was recently extended to deal also with the integrals of the spin-orbit Hamiltonian [66]. The whole approach has been implemented in the latest version of the MOLCAS quantum chemistry software [67]. 

Phenyl i-ibyl alcohol has recentlv beeii shown to he a normal constituent of otto of rose, but it appears to he mostly, if not entirely lust or dsstroveil by the Bulgarian method of rlisiillation. Nerol ifi also present in small amount as well as, probably, faroesol. a sesquiterpene alcohol CijH.,0, present in oil of cassie flowers. Eiigeuol, linalol, and nonyliu aldehyde arc also present in traces. 

There are some theoretical studies concerning the stability of 1,2-dithietenes and ethane-1,2-dithiones <1996IJQ859>. The valence isomerization of a series of 1,2-dithietes 19 to the open-chain dithiones 20 was studied by CASSI multiconfiguration methods, including the CASPT2 perturbational treatment <1996IJQ859>. 

Publications such as book series that are periodical in nature but are not journals may be styled as either books or journals. CASSI lists every document abstracted and indexed by the Chemical Abstracts Service hence, book titles are included and abbreviated. Key words to look for with these types of publications include Advances , Methods , Progress , and Series . 

The liqueurs par infusion do not have the fine bouquet, flavor and taste found in the liqueurs par distillation with the exception of infusions of red fruits. These form a group of very fine liqueurs when they are made according to the best methods of the art. Typical of the finest are Cherry Brandy, Guignolet (brandy from black cherries) and Cassis (brandy from black currants). 

Modifications and Other Derivations of the B.E.T. Equation Cassie (21), and more recently Hill (22) have found that eq. (8), the B.E.T. equation, can also be derived by a statistical thermodynamic approach. Hill (23) has in addition pointed out that the original postulates of Brunauer, Emmett, and Teller (7) that lead to the derivation of eq. (9) by a kinetic method can be shown by statistical thermodynamics to lead to the same equation. This is of interest since both Pickett (24) and Andersoh (25) have suggested that the method of summation used in obtaining eq. (9) should be so altered as to produce an equation in the form... 

Another method for obtaining raw materials for perfumery is enfleurage following the Cassis procedure (Fig. 3.11). In this, freshly picked petals are stuffed onto frames covered with beef fat and pork lard, whereby the scented compounds are absorbed into the fat This procedure is repeated until saturation is reached, and the pomade thus obtained is then extracted with 96% ethanol... 

This reasoning was followed by Flory and Rehner in their analysis of swelling networks. We may also calculate the equilibrium from a free energy which does not contain 0, provided the result is corrected afterwards by means of equation (78). Clearly, this method is equivalent, since /c>/7z == ( 0/dV)Vo = —upo, where a represents the hydrostatic pressure due to network interlinking. Barkas and Cassie have used this method to correct the sorption isotherm of wood and of wool. In Fig. 21 the drawn curve represents the sorption of water by wool measured directly. The swelling involved in this sorption, however, is opposed by forces whose Sorption magnitude may be estimated from stress-strain data in the stretch of wool. If the vapour pressure is corrected according to equation (78), one finds the much lower vapour pressures of the dotted curve. This curve extends no further than to 50% relative vapour pressure. 

BSCAT Rajchel B (1996) BSCAT Code for simulation and for analysis of the RBS/NRA spectra Nucl. Instrum. Methods B113 300 CASSIS Kling A (1995) A new Monte-Carlo computer program for channeling of RBS, NRA and PIXE Nucl. Instrum. Methods in Phys. Res. B102 141... 

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