CADPAC

UniChem (we tested Version 4.1) is a graphic interface made for running calculations on remote machines. The UniChem GUI runs on the local workstation and submits the computations to be run on a remote machine. The server software comes with MNDO, DGauss, and CADPAC. It can also be used as a graphic interface for Gaussian and Q-Chem. A toolkit can be purchased separately, which allows users to create an interface to their own programs. 

During this process the atomic charges for the adsorbed molecules were taken from a Mulliken analysis of a DZP basis set Hartree Fock calculation (using CADPAC on the MOPAC (PM3) optimized molecular structure. Table 3 gives the cation charges for the sulfoxide group and C2 for each cation. In both cases the sulfur and transferred proton are positively charged but at sulfur the... 

R. D. Amos and J. E. Rice, CADPAC The Cambridge Anal5d ic Derivatives Package 5, issue 4.0, Cambridge, (1987)... 

Firstly, such methods, for example the popular M0ller-Plesset (MP) or the more recent coupled cluster (CC) or quadratic Cl (QCI) procedures, are implemented in several standard quantum-chemistry packages such as Gaussian, Gamess or Cadpac. Their application... 

The calculations described in this chapter were performed using one of the Gaussian programs from Pople s group and the CADPAC program of Handy. The current versions of these programs calculate the second derivative of the energy analytically. 

At the present time, the simultaneous calculation of HFFs, APTs and AATs using analytical derivative ab initio methods has been implemented in three program packages CADPAC, DALTON and GAUSSIAN. The levels of implementation are ... 

Amos, R. D. (1984a). CADPAC The Cambridge Analytic Derivative Package, Publ. 

Sequence analysis and biomolecular modeling. PRO-SIMULATE for molecular simulations with GROMOS, AMBER, and OPLS force fields. PROQUANTUM for semiempirical (MOPAC) and ab initio (CADPAC) calculations via a graphical interface. 

Tel. 612-683-3688, fax 612-683-3099, e-mail mcole cray.com DGauss for density functional theory calculations with nonlocal, SCF corrections, and geometry optimization. Cadpac 5.0 for ab initio calculations. MNDO90 for semiempirical molecular orbital calculations. A package with a graphics front end for structure input and visualizations of electron density, electrostatic potentials, and molecular orbitals. Silicon Graphics and Macintosh (under X-Windows) networked to a Cray. 

Amos RD, Rice JE (1987) The Cambridge Analytic Derivatives Package, Cambridge Amos RD, Rice JE (1990) CADPAC The Cambridge Analytic Derivatives Package. Issue 4.2. Cambridge, 1990... 

CJACS hits for other ab initio programs in Figure 13 include HONDO, GAMESS, and CADPAC. All these were developed in the era of nongraphical input/output. DMol is a program for density functional computations. ... 

Tel. 703-658-4854, fax 703-658-4887, e-mail syazdi presto.ig.com Desktop molecular modeling. NEMESIS SAMPLER for simple modeling. PRO-EXPLORE for sequence analysis and biomolecular modeling. PRO-SIMULATE for molecular simulations with GROMOS, AMBER, and BOSS via a graphical interface. PRO-QUANTUM for semiempirical (MOPAC, extended Hiickel) and ab initio (CADPAC) calculations via a graphical interface. FDCALC and ESCALC for electrostatics calculations. N-DEE for analysis of NMR data. PC-PROT-I- (sequence analysis), PC-TAMMO-I- (protein—lipid modeling), and MASCA (statistics). Macintosh, PCs, and UNIX workstations. 

Tel. 44-223-336384, e-mail cadpac theory.chemistry.cambridge.ac.uk Cambridge Analytical Derivatives Package. General purpose ab initio calculations. Cray and other versions. Spectro for analyzing anharmonic force fields and calculating positions and intensities of lines, including Fermi resonance effects. 

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