cas
COLUMBUS
COLUMBUS - Programs for high-level ab initio molecular electronic structure calculations more>>
An important feature of COLUMBUS is its flexibility. In addition to standard classes of reference wave functions, such as CAS or RAS, calculations can be performed with selected reference configurations. Though the multi-reference aspect of COLUMBUS is emphasized, single-reference calculations can also be carried out very efficiently.
Main features:
- SCF - closed-shell and restricted open-shell
- MCSCF - general MCSCF with quadratic convergence including state-averaging
- MR-CISD - direct CI for all single and double excitations from an arbitrary set of reference configurations
- MR-ACPF and MR-AQCC - modified MRCISD methods that include iterative size-extensivity corrections
- Analytic gradient for MCSCF, MR-CISD, MR-ACPF and MR-AQCC
- Analytic MR-CISD nonadiabatic coupling vector
- Automatic geometry optimization and saddle-point searches
- Automatic searches for minima on the crossing seam (conical intersections)
- Spin/orbit CI
- A massively-parallel version of the MR-CISD, MR-AQCC and respective two-electron density program sections.
Enhancements:
- Analytic MR-CISD/AQCC gradient for excited states based on state-averaged MCSCF calculations
- Analytic MR-CISD nonadiabatic coupling vector
- Automatic searches for minima and saddle points in excited states
- Automatic searches for minima on the crossing seam (conical intersections)
- Integration of the GUGA spin-orbit CI program (still in test phase)
- A massively parallel CI and two-electron density code
- Enhanced user interface including visualization features via MOLDEN.
Aurelon Signalize! 5.7
Aurelon Signalize!is popular among lots of users as a functional and innovative modular production suite for large format printing and signmaking. more>>
Aurelon Signalize! 5.7 is popular among lots of users as a functional and innovative modular production suite for large format printing and signmaking. Available for both Mac and Windows it incorporates a visual PDF and PostScript Editor, a software RIP with extensive possibilities and an ICC compatible calibration application.
Major Features:
- Aurelon Signalize! is scalable from a single user, one printer set-up to a cross platform, multi-user, networked environment. Use the CAS Production engine for output of vector based data on cutting and signmaking devices. Drive hybrid print and cut devices easily in combination with the RIP engine. Create, pre-flight or edit PostScript and PDF jobs and do all pre-production work using the tile/panel tool and the Smart Media Saver.
- Signalize! Editor lets you view, edit, save and print PDF files on Windows and Macintosh. Easily edit text, color masks, shape; scale, rotate, mirror, skew, tile and move parts. The Signalize! Editor comes with a wide range of optional editing and drawing tools such as: designing objects, dimensioning, scanning and vectorizing, text editing, trapping, masking, distortion tools and special f/x. You can even colormatch multiple color spaces and embed color profiles to any single object in a page.
- Aurelon Signalize! supports nearly 350 inkjet printers, vinyl cutters, thermal transfer and hybrid print/cut machines.
Requirements:
- Mac OS X 10.2 or higher
- Laser Writer 8.6 or higher
iBabel 2.6
iBabel brings you a very convenient and useful product which gives access to chemical file conversion, sub-structure and similarity searching, overlays, more>>
iBabel 2.6 brings you a very convenient and useful product which gives access to chemical file conversion, sub-structure and similarity searching, overlays, sorting and manipulation of lists of compounds, also include structure viewing capabilities, using JMOLand JChempaint (Included in application bundle).
With the option to add Marvin or ChemDraw. Uses ChemSpotlight to allow searching for chemical content on your hard drive
Major Features:
- This is an Applescript Studio Application created using Xcode, it is a GUI for the command line driven file conversion application OpenBabel
- The application is available iBabel and the documentation is available. If anyone wants the source code drop me an email, everything will be uploaded to Sourceforge when have time.
- You can read more about it in this issue of CDK news page 19.
- iBabel was designed to be the interface to OpenBabel and it provides a simple GUI for file conversion and manipulation and supports over 80 different chemical file formats.
- It also provides to a number of tools built using the OpenBabel toolkit, these include very fast substructure and similarity searching using a variety of molecular descriptors, don't worry if you can't write SMARTS queries there are a range of predefined queries available from the drop-down menus and you can use the embedded editor to create more.
- A new feature is the ability to get the structures corresponding to CAS Numbers from PubChem. It uses the the Entrez Programming Utilities (eUtils). If it proves useful can look at adding further search facilities using PubChem. You can view more details here.
- ibabel_CAS_select
- The embedded tools also give access to molecular property calculation, molecular rotamer generation, and energy minimisation.
- Embedded tools allow the user to overlay structures on a template defined by a SMILES string, print chirality or property information.
Requirements:
- OpenBabel 2.0
- Chem Spotlight Marvin
ChemFinder 1.0
ChemFinder is a very flexible and effective Dashboard widget that finds structure of any highlighted chemical name, CAS Number, molecular formula, or molecular weight Use * for partial names (e.g. ben*). more>> ChemFinder 1.0 is a very flexible and effective Dashboard widget that finds structure of any highlighted chemical name, CAS Number, molecular formula, or molecular weight Use * for partial names (e.g. ben*).
Requirements: Mac OS X 10.4 or later.
dropArchive 1.0
dropArchive - Archive and compress folders/files containing both data and resource forks more>>
Just drag your folder or file on to the droplet. Resulting .cpgz archives can be double-clicked in Finder for easy extraction.
Rob Cas - dropArchive. dropArchive - Archive and compress folders/files containing both data and resource forks. Use dropArchive for a simple way to archive and compress foldersLicense:Freeware
ChemFinder widget 1.0
ChemFinder widget - Widget for finding the structure of Chemicals more>>
Flip te Widget for copyright and author information.
XDrawChem 1.9.9
XDrawChem is a two-dimensional molecule drawing program for Unix operating systems more>>
It is similar in functionality to other molecule drawing programs such as ChemDraw.
It can read and write MDL Molfiles, and read ChemDraw text and binary files, to allow sharing between XDrawChem and other chemistry applications, and it can create images in popular formats like PNG and EPS
Main features:
- Fixed length, fixed angle drawing.
- Automatic alignment of figures. Detects structures, text, and arrows and places them automatically.
- Can automatically draw rings and other structures - has all standard amino acids and nucleic acids in built-in library.
- Can retrieve structures from a network database based on CAS number, formula, or name. The data file (30 Mar 2005, comma-separated) is freely available.
- Can draw symbols such as partial charge, radicals, etc.
- Can read MDL Molfiles, CML [Chemical Markup Language, defined in J. Chem. Inf. Comput. Sci.39(1999), 928-942], ChemDraw(TM) binary format, ChemDraw(TM) XML text format.
- Can write MDL Molfiles, CML, ChemDraw(TM) XML text format.
- Can also read and write any format supported by the current release of OpenBabel.
- Can export pictures in PNG, Windows bitmap (*.bmp), Encapsulated PostScript (EPS), and Scalable Vector Graphics (SVG).
- Can generate 3-D structures with the help of the external program BUILD3D.
- Online help, including tool tips.
- 13C-NMR prediction, based on Bremser W, Mag. Res. Chem.23(4):271-275
- 1H-NMR prediction, based on additive rules and functional group lookup methods, described in Pretsch, Clerc, Seibl, Simon, "Tables of Spectral Data for Structure Determination of Organic Compounds", 2ed., 1989, Springer-Verlag
- Simple IR prediction.
- Simple pKa estimation.
- Octanol-water partition coefficient estimation.
- Reaction analysis: gas-phase enthalpy change estimate, 1H NMR and 13C NMR comparison.
- Integration with OpenBabel, allowing XDrawChem to read and write over 20 different chemical file formats.
Enhancements:
- Worked on bug #1236716 and #1255229, regarding XDrawChems rendering of text typed into the QTextEdit mini text editor.
- Fixed bug #1254917, relating to segfaults when drawing symbols.
- Updated database back-end to use data parsed from the
- PubChem Compounds database, and updated XDrawChem to link to PubChem compound records where available.
Mathomatic 14.4.5
Portable, general purpose CAS (Computer Algebra System) written entirely in the C programming language more>> Portable, general purpose CAS (Computer Algebra System) written entirely in the C programming language
Mathomatic is a free software, published under the GNU Lesser General Public License (LGPL version 2.1). This is a console mode application that does quick calculations and symbolic math.
Mathomatic is designed to be as general and easy to use as possible, and as such, has no programming capability.
Mathomatic implements most of the rules of algebra for subtraction (-), addition ( ), modulo division (%), multiplication (*), division (/), and all forms of exponentiation (^). All arithmetic is double precision floating point with up to 14 decimal digit
Mathomatic compiles and runs under any operating system with a C compiler, especially GNU/Linux. There are no dependencies other than the standard C libraries.
Mathomatic has been under development since 1986 and now stands at 16,000 lines of code (including comments).
Main features:
- combine and solve algebraic equations,
- completely simplify, expand, and compare expressions,
- do calculus transformations (derivative, polynomial integral and Laplace, extrema, and Taylor series),
- help with series analysis (sum and product),
- do standard, complex number, and polynomial arithmetic,
- generate efficient C, Java, and Python code from equations,
- and perform quick calculations, all in color, for easier reading.
Enhancements
- "primes/mult" improved and renamed to "primes/matho-mult", so you can install as a unique program, if you wish. "primorial 1" works now, too. Roots command enabled in the symbolic math library.
- Fixed factor command parameter handling and results, it was not user friendly. Also fixed factor command for consistent behavior in the symbolic math library.
- Allow separate install of Mathomatic binaries and documentation in makefile.
George J. Gesslein II - Portable, general purpose CAS (Computer Algebra System) written entirely in the C programming languageLicense:GPL
Grackle Probe X 1.4
Grackle Probe accelerates Grackle based Macs that are using the Quartz Extreme PCI hack thats been mentioned recently more>> Grackle Probe accelerates Grackle based Macs that are using the Quartz Extreme PCI hack thats been mentioned recently. Grackle Probe could accelerate Grackle based Macs that have high-performance PCI cards, without needing to use the Quartz Extreme PCI hack or any undesirable side effects that QE has. It is not known what the compatibility or the side effects of enabling PCI Store Gathering is.
Mac OS X 10.2 or later, one of the follow Mac models:
- PowerMac G3 (Beige)
- PowerMac G3 (Blue & White)
- iMac G3 233MHz -> 333MHz
- PowerBook G3 Series (Wallstreet?), Apr 1998
- PowerBook G3 Series (Lombard?), Apr 1999
- possibly other older G3 PowerMacs or PowerBooks.
Version 1.4 adds the following:
- Version 1.4 is more reliable on OS X 10.2.0 now due to switching back to the GCC 3.1 compiler.
- Changed GrackleProbe so it is suitable for dropping into /Library/StartupItems.
- Now comes with grackletool. When GrackleProbe is loaded, executing grackletool will display a bunch of information about the Grackle chip.
- Grackletool will display the SDRAM CAS settings the Grackle memoryx controller is configured for. If you have CL 3 RAM, the SDRAM CAS setting is like 3. If you have CL 2 RAM, the CAS setting might or might not be 2. The firmware calculates this really early at startup.
- There may or may not be an incompatibility with the ACARD 6820 IDE PCI card. Two people with this card have reported a panic. Im looking into this.
gnoMint 1.0.0
Verification authority management made easy more>> Verification authority management made easy
gnoMint is an X.509 Certification Authority management tool. gnoMint allows any person to run a Certification Authority, creating certificates for any purpose: e-mail signing and/or crypting; TLS authentication through web, VPNs or other protocols; secured web-servers...
Its development was started due to the lack of a just-works CA software: creating a CA from zero, through open-source command-line utilities, was possible, but was unconfortable to remember all the neccessary parameters.
And you had to create a difficult configuration file. So here it is gnoMint, and it will help all network and systems administrators to deploy a Certification Authority very easily.
Main features:
- Creating all the infrastructure to keep and run a Certification Authority, saved in only one file.
- Create Certification Signing Requests, allowing to export them to PKCS#8 files, so they can be send to other CAs.
- Create X.509 certificates, with a usual set of subject-parameters.
- Export certificates and private keys to PEM files, so they can be used by external applications.
- For each CA, establish a set of policies for certificate generation.
- Import CSRs made by other applications
- Export PKCS#12 structures, so the certificates can be imported easily by web and mail clients.
- Revoke certificates, and generate the corresponding CRLs
- Allow the possibility of keeping the CA private key, or other private keys, in external files or devices (as USB drives)
- Allow the management of a whole hierarchy of CAs, with their respectives certificates.
- Import pre-existing Certification Authorities, with all their data.
- Allow an easy CA operation from command-line tools, for batch certificate creation, or integration with other utilities.
Enhancements
- Added a new full Russian translation, thanks to Aquanaut. Added Finnish translation.
- Other updated translations: Spanish, Slovak.
- Added forgotten crlgen function to gnomint-cli text-based interface.
- Fix compilation with GnuTLS 2.8.0.
- While creating a new certificate, the program now checks if new cert expiration date is after the CA expiration date. In that case, the program shows an info message and set the new cert expiration date to the CA expiration date.
- Page: 1 of 1
- 1
