Computational Chemistry Software

I've learned a lot compiling the programmes below. A consequence of that is that the older the post, the worse (probably) the quality. So look at the most recent post/version first.

There's an enormous back-log of posts to add, so don't forget to use google too.

Math libraries:
469. Intel compiler on Debian
465. The Intel MKL (Math Kernel Library) on Linux (Debian) -- for free
423. Openblas on Debian Wheezy
422. Set up ACML on linux
336. Compiling ATLAS, netblas, lapack and openblas on Arch Linux
233. Compiling netlib's lapack and blas on Debian Testing (Wheezy)
230. ROCKS 5.4.3, ATLAS and Gromacs on Xeon X3480
229. Compile ATLAS (+ gromacs, nwchem) on AMD FX 8150 on Debian Testing (Wheezy)
151. Building nwchem 6.1 on debian wheezy/testing with openblas
ACML -- not available as source code. See links below for how to use it.

512. Briefly: zmatrices in nwchem -- methanol
511. When nwchem PES scans fail to constrain -- autoz failure
506. Extracting optimized structures from a potential energy scan in nwchem
503. (relaxed) PES scanning in Nwchem revisited.
470. Very briefly: compiling nwchem 6.3 with ifort and mkl
449. Nwchem 6.3 -- updated sources. Compiling on Debian
446. B3LYP and WAH -- the confusion
443. Briefly: Running the QA tests in NWChem
439. Calculate frequencies from a hessian file from NWChem: example in Octave (matlab)
432. NWChem 6.3 -- COSMO is now fast(er)!
431. Briefly: a crude comparison of performance of NWChem 6.1, 6.1.1 and 6.3.
430. Strange issue with NWChem, openmpi, SGE and ECCE
424. NWChem 6.3 on Debian Wheezy
421. NWChem 6.3 on ROCKS 5.4.3/CentOS 5.6
411. Attempt at OPENMP enabled NWChem 6.1.1 -- not successful...
390. NWChem: "Fix collapse/expand in xc_nucder_gen" when using actlist and frequency calc
389. Patches for NWChem 6.1.1 on Debian Wheezy/Testing
388. NWChem, PSPW and Fortran runtime error
380. Modifying NWChem code without a full recompile
340. Issues when compiling Nwchem 6.1.1 -- missing *.fh in src/include
337. Modifying Nwchem 6.1.1 to work with GabEdit
334. Compiling nwchem with openmpi and python on Arch linux
242. Briefly: Compiling NWChem 6.1.1 with Python on Debian Testing (Wheezy)
226. ACML libs and nwchem -- what libs to choose to avoid 'Singularity in Pulay matrix' hang.
156. Compiling nwchem 6.1 with internal libs, openmpi, python on debian testing/wheezy
146. Nwchem with openblas
139. compiling nwchem with custom ATLAS on debian
123. Adding python support to nwchem under debian
105. Nwchem 6.1 with openmpi on ROCKS 5.4.3/CentOS 5.6
103. Building nwchem 6.0 on Rocks 5.4.3/CentOS
74. Building nwchem 6.1 on debian testing 32 bit only
3. Compiling nwchem on Ubuntu 10.10 64 bit

491. Compiling ECCE v7.0 (on debian)
487. Version 7.0 of ECCE out now
456. Adding NWChem basis sets to ECCE. Part 2. A solution:
455. Adding NWChem basis sets to ECCE. Part 1. The formats
454. If I had a magic wand: stuff I'd fix in ECCE
448. Metal-pi bonds in ECCE
447. Multiuser ECCE
434. ECCE 6.4 in a 32 bit Debian 7 Virtual Machine by compiling, or in a 64 bit Debian 7 Virtual Machine by using pre-built binaries
370. Compiling ECCE 6.4 on Scientific Linux 6.3 (Carbon; Red Hat; CentOS)
369. Compiling ECCE 6.4 on Fedora 18
347. Minor ECCE oddity when pasting basis sets from BSE: lines longer than 254 chars wreak havoc
329. ECCE, xterm and X forwarding: fixing broken "tail -f on output" in ECCE/'untrusted X11 forwarding' error
325. Building ECCE 6.4 on debian testing/Wheezy
179. Building ECCE on Debian Testing/Wheezy
installing ECCE on virtual Debian: link
building ECCE on ROCKS 5.4.3: link

513. Extracting data from a PES scan with gaussian
137. Setting up Gaussian g09 on debian -- precompiled binaries

Gamess (US)
445. GAMESS US 2013 R1 on Debian (Wheezy) -- w/o GPU
409.B. Failed attempt at compiling GAMESS US with GPU support on debian wheezy --the ACML edition
409.A. Failed attempt at compiling GAMESS US with GPU support on debian wheezy
Gamess US on Debian Testing: link
Gamess US on ROCKS 5.4.3 :link

CPMD 3.15.3:
CPDM with standard math libs on Debian Testing: link
CPMD on Debian Testing with Netlib blas/lapack: link
CPMD on ROCKS 5.4.3 with Netlib blas/lapack: link

Quantum Espresso
Quantum Espresso with standard math libs on Debian Testing: link

410. Compiling LAMMPS on Debian (with GPU support)

495. Briefly: gromacs 4.6 on ROCKS 5.4.3
396. Compiling gromacs 4.6 with openblas and external fftw3 on debian wheezy
Gromacs with Openblas on Debian Testing: link
Gromacs with ATLAS on ROCKS 5.4.3: link
Gromacs with external fftw3 on ROCKS 5.4.3: link
Gromacs with GPU support on Debian: link

OpenMM (used for GPU support in gromacs)
OpenMM 4.1: link
OpenMM 4.0: link