CFOUR | CFOURV2 / 00beta

CHANGES

Some of the additional features of CFOUR V2.00beta relative to the release in June 2010 are

sparse matrix code for AO based CCSD
RHF CCSDT, CCSDT(Q) and CCSDTQ energies via the new NCC module
efficient gradients for the dropped core approximation
SCTST
block diagonalization for a diabatic treatment
EOMIP- and EOMDIP-CCSDT code
improvements in internal coordinate code
parallel CCSD(T) with vcc
Mk-CCSD, Mk-CCSD(T), Mk-CCSDT
Mk-CC gradients
parallel RHF CCSDT, Mk-CCSD, and Mk-CCSDT
SO-CCSD/SO-CCSD(T) energies & gradients
extrapolated geometries
sextic centrifugal distortion constants
X2C energies & gradients
Gaussian nuclear model
a new testsuite
compatibility with gfortran (versions 4.4 to 4.6)
lapack support

Please note that this is a public beta test, i.e. this version of CFOUR is not meant for real applications. Please do not use the beta version for production computations unless you exactly know what you are doing and you are an experienced CFOUR user.

SOURCE AND BINS

Please download your copy of the serial CFOUR V2.00beta binaries via link below (password required, may not work with Internet explorer, please use something else).

http://www.staff.uni-mainz.de/harding/cfour_v2.00beta_64bit_linux_serial.tar.gz (size: 102 MB; md5sum:14c8542acfcbf6e68d1dfcb242253c1a)

To install CFOUR, the following commands should be executed:

gunzip cfour_v2*.tar.gz
tar xvf cfour_v2*.tar

You will find the compiled binaries in the directory cfour_v2.00beta_64bit_linux_serial/bin and the basis set files in the directory cfour_v2.00beta_64bit_linux_serial/basis.

SOURCE ONLY

Please download your copy of the CFOUR source code via the following link (password required, may not work with internet explorer, please use something else).

http://www.staff.uni-mainz.de/harding/cfour_v2.00beta.tar.gz (size: 15 MB; md5sum:c09948bf357100b4a9a93f3cad10ec2d)

To install CFOUR, the following commands should be executed:

gunzip cfour_v2.00beta.tar.gz
tar xvf cfour_v2.00beta.tar
cd cfour_v2.00beta
configure (for options, try configure --help)
gmake

After a lot of output, you will find the compiled binaries in the directory cfour_v2.00beta/bin and the basis set files in the directory cfour_v2.00beta/basis.