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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.

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Page last modified on October 11, 2016, at 08:55 AM
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CFOUR is partially supported by the U.S. National Science Foundation.