Modification of Guest and Saunders open shell SCF equations to exclude BSSE from molecular interaction calculations A. FamulariE. GianinettiI. Vandoni Regular article Pages: 358 - 365
Relativistic and nonrelativistic finite nucleus optimized double zeta basis sets for the 4p, 5p and 6p elements Kenneth G. Dyall Regular article Pages: 366 - 371
Counterpoise-corrected potential energy surfaces of simple H-bonded systems Pavel HobzaZdenvk Havlas Regular article Pages: 372 - 377
The structure and energetics of cryolite melts M. MicovL. Turi NagyP. Perichta Regular article Pages: 378 - 383
Calculation of macroscopic first- and third-order optical susceptibilities for the benzene crystal H. ReisS. RaptisR. W. Munn Regular article Pages: 384 - 390
Towards an order-N DFT method C. Fonseca GuerraJ. G. SnijdersE. J. Baerends Regular article Pages: 391 - 403
Direct subduction of Q-conjugacy representations to give characteristic monomials for combinatorial enumeration Shinsaku Fujita Regular article Pages: 404 - 410
A theoretical study of substituent effects on the structure of isolated and condensed three-membered rings. A comparison between radicals and parent hydrocarbons Roger ArnaudRobert SubraVincenzo Barone Regular article Pages: 411 - 419
Efficient boundary basis functions for time-independent quantum scattering calculations Hyo Weon Jang Regular article Pages: 420 - 425
The saddle point of the nucleophilic substitution reaction Cl− + CH3Cl: results of large-scale coupled cluster calculations Peter Botschwina Letter Pages: 426 - 428