GAMESS programs

Molden (we tested Version 3.6) is a molecular display program. It can display molecular geometries read from a number of molecular file formats. Various views of the wave function can be displayed from the output of the Gaussian and GAMESS programs. Some functionality is available from MOP AC and AMP AC files. Conversion programs are available to import wave functions from ADF, MOLPRO, ACES II, MOLCAS, DALTON, Jaguar, and HONDO. 

The authors wish to thank Dr. M.W. Schmidt for his help with the GAMESS program. The present work was supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, U.S. Department of Energy under Contract No. W-7405-Eng-82 with Iowa State University through the Ames Laboratory. 

The proton affinities of thiirane and other neutrals were calculated with the Gaussian and Gamess programs <2000JA10133>. For thiirane, the computed proton affinity value was 192.44 compared to the literature value of 193 kcal moP and proton transfer from protonated thiirane to methylthioethane was calculated to be exothermic by 9.3kcalmor (Equation 14) <1998JPCRD413>. 

The ab initio method reproducing correctly compounds based on sp-elements, has been chosen for the simulation of LiF and Si02 in the MINI basis set [6], allowing relatively fast computation by GAMESS programs complex [7]. A... 

Figure 5 reports a comparison between the contour maps of the density difference, Ap(r), the Kullback-Leibler integrand, Ah(r), and the entropy displacement function [equation (94)], A (r), for the planes of sections shown in Fig. 4. The corresponding central bond profiles of the density and entropy difference functions are compared in Fig. 6. The optimized geometries of propellanes have been determined from the UHF calculations (GAMESS program) using the 3-21 G basis set. The contour maps have been obtained from the DFT calculations (deMon program) in DZVP basis set.

The GAMESS program webpage http //www.msa.ameslab.aov/GAMESS/GAMESS.html... 

Ab Initio Calculations. All calculations on the electronic structures of CH3S are performed using the GAMESS program [122]. The calculations are based on the MCSCF and the FOCI methods. The standard 6-31G(d, p) basis set is used. To properly describe the excited states of CH3S, we have extended the basis set to include the Rydberg functions with = 0.023, = 0.020 and = 0.015 for the sulfur atom and = 0. = 0.040 for... 

All calculations on the electronic structures of thiophene are performed using the GAMESS program [122]. The calculations are based on the... 

The initial geometry of the transition states was optimized in the GAMESS program with approximation of MP2(fc)/6-31G(d) by setting RUNTYP = SADPOINT under SCONTRL. 

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