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Commits on Apr 6, 2023

• Update README.md

  rgora

  authored
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• Update README.md

  rgora

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Commits on Oct 31, 2015

• Update README.md

  

  Robert W. Góra

  committed
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Commits on Oct 29, 2015

• Update README.md

  

  Robert W. Góra

  committed
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• Add README.md

  

  Robert W. Góra

  committed
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• Update LICENSE

  

  Robert W. Góra

  committed
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• Add license

  

  Robert W. Góra

  committed
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Commits on May 12, 2013

• Fixed (hyper)polarizability density calculations

  

  Robert W. Gora

  committed
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Commits on Jun 23, 2012

• Increase the precision of field components and field labels (for GR)

  

  Robert W. Gora

  committed
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Commits on Jun 17, 2012

• Print energies for EDS.

  

  Robert W. Gora

  committed
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Commits on Jun 8, 2012

• Corrected nint.

  

  Robert W. Gora

  committed
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Commits on Apr 25, 2012

• Minor changes in gaussian routine choosing formchk - now the script expects

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  Robert W. Gora

  committed
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Commits on Apr 16, 2012

• Minor fixes.

  

  Robert W. Gora

  committed
  19bfd0c

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Commits on Mar 18, 2012

• Minor molcas fix.

  

  Robert W. Gora

  committed
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• Minor fix of labeling technique ( round -> around ).

  

  Robert W. Gora

  committed
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Commits on Mar 16, 2012

• Fixed reading 1-st cartesion moments from extended molcas outputs

  

  Robert W. Gora

  committed
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Commits on Mar 15, 2012

• Additional methods implemented in CUBE class allowing for integration of

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  Robert W. Gora

  committed
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Commits on Mar 11, 2012

• Generation of (hyper)polarizability density maps for longitudinal terms.

  

  Robert W. Gora

  committed
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Commits on Mar 9, 2012

• Implemented 7-points finite-difference formulas.

  

  Robert W. Gora

  committed
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Commits on Feb 6, 2012

• New capabilities: CCSD(T) energies from GAMESS(US) output.

  

  Robert W. Gora

  committed
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Commits on May 26, 2011

• Cleanup.

  

  Robert W. Gora

  committed
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• Change of directory. Please note that the revision numbering has changed.

  

  root

  committed
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Commits on Apr 27, 2011

• Minor tweeks

  

  Robert W. Gora

  committed
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Commits on Apr 21, 2011

• Consistent sign convention for Kurtz and Romberg routines

  

  Robert W. Gora

  committed
  37347a4

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• Correct sign convention

  

  Robert W. Gora

  committed
  b670b3c

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Commits on Apr 15, 2011

• Molcas MBPT2 energy

  

  Robert W. Gora

  committed
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Commits on Apr 12, 2011

• OO version of Kurt's routines and improved Romberg scheme

  

  Robert W. Gora

  committed
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Commits on Apr 8, 2011

• Updated Romberg class

  

  Robert W. Gora

  committed
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Commits on Apr 6, 2011

• Generalized Romberg Scheme

  

  Robert W. Gora

  committed
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Commits on Apr 4, 2011

• Setup GR fields

  

  Robert W. Gora

  committed
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Commits on Apr 3, 2011

• Interaction induced properties up to MP2

  

  Robert W. Gora

  committed
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• Temporary

  

  Robert W. Gora

  committed
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Commits on Apr 2, 2011

• SCF interaction energy terms parser

  

  Robert W. Gora

  committed
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• EDS parser updates

  

  Robert W. Gora

  committed
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Commits on Apr 1, 2011

• Preliminary eds compatibility

  

  Robert W. Gora

  committed
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