Program

Platform

GUI
Builder

Force Field
Optimization

Semiempirical
MO Methods

Hartee-Fock
SCF Ab Initio

Special Features

ChemOffice
(CambridgeSoft}

PC, Mac

Yes

Yes
(MM2 and CambridgeSoft)

Yes
(MOPAC93)

(Interface to Gaussian)

Good Interfaces for Publication and Data Retrieval

PCModel
(Serena Software)

PC, Mac,UNIX

Yes

Yes
(MM2, MMX, MMP1)

Yes
(requires separate purchase of MOPAC for PC, Mac)

NO

Still the best for conjugated systems with PCPI option

ALCHEMY

PC, Mac

Yes

Yes
(SYBYL)

*

NO

Much improved of late.

HyperChem
(Hypercube, Inc.)

PC,UNIX

Yes

Yes
(MM2,AMBER,and others)

Yes
(CN/INDO,ZINDO,
AM1,PM3,MNDO)

Yes

SGI Version is nice.

Spartan
(Wavefunction, Inc.)

UNIX

Yes

Yes
(SYBL, Merck Force Field)

Yes
(AM1, MNDO, PM3, and augmented PM3, MNDO for metals)

Yes
(including DFT)

Sub-versions for Mac, PC. Interfaces to Gaussian.

Gaussian94
(Gaussian, Inc.)

UNIX

Yes
(Gaussview)

No

Yes
(AM1, MNDO, PM3)

Yes
(including DFT)

Sub-versions for Mac, PC. Most versatile ab initio program

Cerius²
(Molecular Simulations, Inc.)

UNIX

Yes

Yes
(requires purchase of optimizer option )

Yes
(requires purchase of MOPAC option for most functionality)

Yes
(requires pricey Gaussian interface option)

Really slick, quite expensive