Computer programs CADPAC

For ab initio calculations of vibrational spectra, a number of computer programs are available CADPAC, Gamess, Gaussian, HyperChem, Q-Chem, Spartan, and Turbomole, to name only the most well known. Most of them are sold commercially, and free ones are also available and, fortunately, these have comparable performance. 

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. 

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. ... 

The MFP approach was iSrst implemented in a modified Gaussian 80 program, and a finite di rence method was used to compute the wavefunction derivatives. The MFP formalism has been implemented in the CADPAC ab initio program s and is fully analytical. An MFP implementation at the SCF level has also been carried out by Morokuma and Sugeta. An implementation of MFP using CASSCF wavefunctions and gauge-invariant orbitals has been accomplished by Bak et al. ... 

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