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5 days ago [f725b1b] by Andy Simmonett: <br/> Fix initialization of Fortran run-time (#821)<br/>

5 days ago [f725b1b] by Andy Simmonett:
Fix initialization of Fortran run-time (#821)

10 days ago [13e447a] by GitHub: <br/> Update pcmsolver.rst<br/>

10 days ago [13e447a] by GitHub:
Update pcmsolver.rst

3 weeks ago [97fcad7] by Daniel Smith: <br/> DFT: Fixes custom dft_func for gradients<br/>

3 weeks ago [97fcad7] by Daniel Smith:
DFT: Fixes custom dft_func for gradients

3 weeks ago [03c5730] by Roberto Di Remigio: <br/> Fix wrong verbosity switch for make<br/>

3 weeks ago [03c5730] by Roberto Di Remigio:
Fix wrong verbosity switch for make

3 weeks ago [b39e6a8] by Roberto Di Remigio: <br/> Make Psi4 buildable with Ninja<br/>

3 weeks ago [b39e6a8] by Roberto Di Remigio:
Make Psi4 buildable with Ninja

3 weeks ago [2d9ecc4] by Roberto Di Remigio: <br/> Ignore directories whose name starts with build<br/>

3 weeks ago [2d9ecc4] by Roberto Di Remigio:
Ignore directories whose name starts with build

3 weeks ago [e4955b4] by Lori A. Burns: <br/> Convert a few stray dft_functional test cases<br/>

3 weeks ago [e4955b4] by Lori A. Burns:
Convert a few stray dft_functional test cases

3 weeks ago [b6faa2b] by Lori A. Burns: <br/> Pin Pybind11 to exactly 2.0.0<br/>

3 weeks ago [b6faa2b] by Lori A. Burns:
Pin Pybind11 to exactly 2.0.0

3 weeks ago [96d5710] by Daniel Smith: <br/> FIX: props2 comment about multipole COM<br/>

3 weeks ago [96d5710] by Daniel Smith:
FIX: props2 comment about multipole COM

3 weeks ago [a3c2407] by Sina: <br/> Adding CV and Aug functions to cc-pV5Z basis for Li and Be<br/>

3 weeks ago [a3c2407] by Sina:
Adding CV and Aug functions to cc-pV5Z basis for Li and Be

4 weeks ago [375cb83] by Daniel Smith: <br/> FIX: Tightens up a few tests<br/>

4 weeks ago [375cb83] by Daniel Smith:
FIX: Tightens up a few tests

4 weeks ago [ca66c86] by Sina: <br/> Adding Li and Be to the basis<br/>

4 weeks ago [ca66c86] by Sina:
Adding Li and Be to the basis

4 weeks ago [9cec2eb] by adabbott: <br/> Minor rewording, added note about behavior of psivars with weird computations<br/>

4 weeks ago [9cec2eb] by adabbott:
Minor rewording, added note about behavior of psivars with weird computations

4 weeks ago [d8e29e3] by Lori A. Burns: <br/> Make psi fail when opt fail, fixes psi4/psi4#800<br/>

4 weeks ago [d8e29e3] by Lori A. Burns:
Make psi fail when opt fail, fixes psi4/psi4#800

4 weeks ago [0e3ada6] by Lori A. Burns: <br/> Acknowledge ncc Cfour module, add quad excitation mtds.<br/>

4 weeks ago [0e3ada6] by Lori A. Burns:
Acknowledge ncc Cfour module, add quad excitation mtds.

4 weeks ago [f056129] by Lori A. Burns: <br/> Fix threading for P4C4<br/>

4 weeks ago [f056129] by Lori A. Burns:
Fix threading for P4C4

4 weeks ago [ea655d3] by adabbott: <br/> added initial examples and explanations<br/>

4 weeks ago [ea655d3] by adabbott:
added initial examples and explanations

4 weeks ago [918c2b7] by GitHub: <br/> Fix the RST for command line help<br/>

4 weeks ago [918c2b7] by GitHub:
Fix the RST for command line help

4 weeks ago [ef28cae] by Lori A. Burns: <br/> Update samples<br/>

4 weeks ago [ef28cae] by Lori A. Burns:
Update samples

4 weeks ago [7279920] by Lori A. Burns: <br/> DFT: Allow frac_nuke to at least run<br/>

4 weeks ago [7279920] by Lori A. Burns:
DFT: Allow frac_nuke to at least run

4 weeks ago [fe87365] by Lori A. Burns: <br/> DFT: np accessor, REF and OMEGA checks, etc.<br/>

4 weeks ago [fe87365] by Lori A. Burns:
DFT: np accessor, REF and OMEGA checks, etc.

4 weeks ago [9b0ffa1] by Lori A. Burns: <br/> DFT: Adds test for omega wetting xB97X & wB97<br/>

4 weeks ago [9b0ffa1] by Lori A. Burns:
DFT: Adds test for omega wetting xB97X & wB97

4 weeks ago [84f4b28] by Lori A. Burns: <br/> DFT: Get frac_traverse mostly working, except for first point, add test.<br/>

4 weeks ago [84f4b28] by Lori A. Burns:
DFT: Get frac_traverse mostly working, except for first point, add test.

4 weeks ago [dbbfba8] by Lori A. Burns: <br/> DFT: Fix up ip_fitting<br/>

4 weeks ago [dbbfba8] by Lori A. Burns:
DFT: Fix up ip_fitting

4 weeks ago [94f1ff6] by Daniel Smith: <br/> DFT: Allows LRC-wPBE to change omega on the fly<br/>

4 weeks ago [94f1ff6] by Daniel Smith:
DFT: Allows LRC-wPBE to change omega on the fly

4 weeks ago [f5d87d6] by Daniel Smith: <br/> DFT: Fixes name/alias name error in exception<br/>

4 weeks ago [f5d87d6] by Daniel Smith:
DFT: Fixes name/alias name error in exception

4 weeks ago [9506488] by Daniel Smith: <br/> DFT: Adds omega setting support for full LibXC superfuncs<br/>

4 weeks ago [9506488] by Daniel Smith:
DFT: Adds omega setting support for full LibXC superfuncs

4 weeks ago [3dc036d] by Daniel Smith: <br/> DFT: Sets both the HF exchange and functional omegas with the DFT_OMEGA keyword<br/>

4 weeks ago [3dc036d] by Daniel Smith:
DFT: Sets both the HF exchange and functional omegas with the DFT_OMEGA keyword

4 weeks ago [1037ae1] by Daniel Smith: <br/> DFT: Re-enables functional tuning through options<br/>

4 weeks ago [1037ae1] by Daniel Smith:
DFT: Re-enables functional tuning through options

4 weeks ago [17b16a2] by Lori A. Burns: <br/> Update sphinx conf for external sphinx pkgs, new names<br/>

4 weeks ago [17b16a2] by Lori A. Burns:
Update sphinx conf for external sphinx pkgs, new names

4 weeks ago [92b4c55] by Lori A. Burns: <br/> Remove astropy autoapi, cloud theme (both others) and psi theme (ours) from repo<br/>

4 weeks ago [92b4c55] by Lori A. Burns:
Remove astropy autoapi, cloud theme (both others) and psi theme (ours) from repo

4 weeks ago [502927d] by Andy Simmonett: <br/> Optbug (#798)<br/>

4 weeks ago [502927d] by Andy Simmonett:
Optbug (#798)

5 weeks ago [7fdcb30] by Daniel Smith: <br/> DFT: Small tweaks and removes custom functional arg<br/>

5 weeks ago [7fdcb30] by Daniel Smith:
DFT: Small tweaks and removes custom functional arg

5 weeks ago [a2f7f39] by Daniel Smith: <br/> FIX: SAPT-DFT tests<br/>

5 weeks ago [a2f7f39] by Daniel Smith:
FIX: SAPT-DFT tests

5 weeks ago [d4530bd] by Daniel Smith: <br/> DFT: Adds a MP2 example using a DFT reference<br/>

5 weeks ago [d4530bd] by Daniel Smith:
DFT: Adds a MP2 example using a DFT reference

5 weeks ago [d0010ff] by Daniel Smith: <br/> DFT: Adds dft-custom test<br/>

5 weeks ago [d0010ff] by Daniel Smith:
DFT: Adds dft-custom test

5 weeks ago [da93a1b] by Daniel Smith: <br/> DFT: Allows arbitrary dft_functionals to be called with SCF<br/>

5 weeks ago [da93a1b] by Daniel Smith:
DFT: Allows arbitrary dft_functionals to be called with SCF

5 weeks ago [a47dbed] by Daniel Smith: <br/> Hess: Finishes up HF3C Hessians<br/>

5 weeks ago [a47dbed] by Daniel Smith:
Hess: Finishes up HF3C Hessians

5 weeks ago [a16a952] by Daniel Smith: <br/> xc: removes dft_functional keyword<br/>

5 weeks ago [a16a952] by Daniel Smith:
xc: removes dft_functional keyword

5 weeks ago [2e3b7e2] by Daniel Smith: <br/> proc: workaround for post-scf methods<br/>

5 weeks ago [2e3b7e2] by Daniel Smith:
proc: workaround for post-scf methods

5 weeks ago [16db391] by Daniel Smith: <br/> gcp: Fixes analytical Hessians with fd gcp<br/>

5 weeks ago [16db391] by Daniel Smith:
gcp: Fixes analytical Hessians with fd gcp

5 weeks ago [c078955] by Daniel Smith: <br/> fd: Can quite fd funcs with print=0<br/>

5 weeks ago [c078955] by Daniel Smith:
fd: Can quite fd funcs with print=0

5 weeks ago [1e87745] by Daniel Smith: <br/> Driver: Removes extraneous _dft_* funcs in favor of _scf_*<br/>

5 weeks ago [1e87745] by Daniel Smith:
Driver: Removes extraneous _dft_* funcs in favor of _scf_*

5 weeks ago [30049c1] by Daniel Smith: <br/> XC: Work towards the UKS XC derivative kernel<br/>

5 weeks ago [30049c1] by Daniel Smith:
XC: Work towards the UKS XC derivative kernel

6 weeks ago [0cba767] by bozkaya: <br/> Docs are updated and dfocc is clang-formatted<br/>

6 weeks ago [0cba767] by bozkaya:
Docs are updated and dfocc is clang-formatted

6 weeks ago [bf63000] by bozkaya: <br/> Some revisions based on Lori's comments<br/>

6 weeks ago [bf63000] by bozkaya:
Some revisions based on Lori's comments

6 weeks ago [ec4c995] by bozkaya: <br/> Deleting the temporary text file<br/>

6 weeks ago [ec4c995] by bozkaya:
Deleting the temporary text file

6 weeks ago [5dc543d] by bozkaya: <br/> Adding EKT class for DFOCC module<br/>

6 weeks ago [5dc543d] by bozkaya:
Adding EKT class for DFOCC module

6 weeks ago [405bef0] by bozkaya: <br/> Updating DFOCC: Adding DF-CCSD(T) analytic grads for RHF ref.<br/>

6 weeks ago [405bef0] by bozkaya:
Updating DFOCC: Adding DF-CCSD(T) analytic grads for RHF ref.

7 weeks ago [0552ab8] by schiebermc: <br/> rebased to upstream<br/>

7 weeks ago [0552ab8] by schiebermc:
rebased to upstream

7 weeks ago [19ac4d7] by schiebermc: <br/> DF_Helper: updates psi4numpy/dfmp2/input.dat<br/>

7 weeks ago [19ac4d7] by schiebermc:
DF_Helper: updates psi4numpy/dfmp2/input.dat

7 weeks ago [92d894d] by schiebermc: <br/> DF_Helper: updates unit tests<br/>

7 weeks ago [92d894d] by schiebermc:
DF_Helper: updates unit tests

7 weeks ago [66f8fce] by schiebermc: <br/> DF_Helper: fixes header typo<br/>

7 weeks ago [66f8fce] by schiebermc:
DF_Helper: fixes header typo

7 weeks ago [921670d] by schiebermc: <br/> DF_Helper: updates Doxygen formatting<br/>

7 weeks ago [921670d] by schiebermc:
DF_Helper: updates Doxygen formatting

7 weeks ago [dafa4e8] by schiebermc: <br/> DF_Helper: flattened namespace and employed make_shared<br/>

7 weeks ago [dafa4e8] by schiebermc:
DF_Helper: flattened namespace and employed make_shared

7 weeks ago [1c27de8] by schiebermc: <br/> DF_Helper: fixes tranpose_disk logic<br/>

7 weeks ago [1c27de8] by schiebermc:
DF_Helper: fixes tranpose_disk logic

7 weeks ago [ac2319a] by schiebermc: <br/> DF_Helper: updated timers in df_helper.cc and changed types in dfmp2 plugin template<br/>

7 weeks ago [ac2319a] by schiebermc:
DF_Helper: updated timers in df_helper.cc and changed types in dfmp2 plugin template

7 weeks ago [9fa4912] by schiebermc: <br/> DF_Helper: converted blocking variable types in soscf.cc<br/>

7 weeks ago [9fa4912] by schiebermc:
DF_Helper: converted blocking variable types in soscf.cc

7 weeks ago [d153b30] by schiebermc: <br/> DF_Helper: converted blocking variable types in fisapt.cc<br/>

7 weeks ago [d153b30] by schiebermc:
DF_Helper: converted blocking variable types in fisapt.cc

7 weeks ago [42879bf] by schiebermc: <br/> DF_Helper: converted blocking variable types in usapt.cc<br/>

7 weeks ago [42879bf] by schiebermc:
DF_Helper: converted blocking variable types in usapt.cc

7 weeks ago [94c7c9b] by schiebermc: <br/> rolls back and updates tranpose_disk in df_helper.cc<br/>

7 weeks ago [94c7c9b] by schiebermc:
rolls back and updates tranpose_disk in df_helper.cc

7 weeks ago [22176cf] by schiebermc: <br/> DF_Helper: moved unit tests, updated dfmp2 plugin template<br/>

7 weeks ago [22176cf] by schiebermc:
DF_Helper: moved unit tests, updated dfmp2 plugin template

7 weeks ago [19e643f] by schiebermc: <br/> DF_Helper: enhanced indexing syntax<br/>

7 weeks ago [19e643f] by schiebermc:
DF_Helper: enhanced indexing syntax

7 weeks ago [56749b7] by schiebermc: <br/> DF_Helper: clang-format beautification<br/>

7 weeks ago [56749b7] by schiebermc:
DF_Helper: clang-format beautification

7 weeks ago [21e42fd] by schiebermc: <br/> Destroys thce everywhere<br/>

7 weeks ago [21e42fd] by schiebermc:
Destroys thce everywhere

7 weeks ago [7a2149e] by schiebermc: <br/> DF_Helper: altered prints to outfile<br/>

7 weeks ago [7a2149e] by schiebermc:
DF_Helper: altered prints to outfile

7 weeks ago [c8a300f] by schiebermc: <br/> DF_Helper: reset df_helper options in detci/ints.cc<br/>

7 weeks ago [c8a300f] by schiebermc:
DF_Helper: reset df_helper options in detci/ints.cc

7 weeks ago [a043e03] by schiebermc: <br/> DF_Helper: updated detci/ints.cc and usapt0.cc<br/>

7 weeks ago [a043e03] by schiebermc:
DF_Helper: updated detci/ints.cc and usapt0.cc

7 weeks ago [bd3a1b3] by schiebermc: <br/> DF_Helper: rebased and updated libthce linking<br/>

7 weeks ago [bd3a1b3] by schiebermc:
DF_Helper: rebased and updated libthce linking

7 weeks ago [591b8f4] by schiebermc: <br/> DF_Helper: Updated blocking and on-disk AO building scheme<br/>

7 weeks ago [591b8f4] by schiebermc:
DF_Helper: Updated blocking and on-disk AO building scheme

7 weeks ago [641a450] by schiebermc: <br/> DF_Helper: cleanup prints, some logic<br/>

7 weeks ago [641a450] by schiebermc:
DF_Helper: cleanup prints, some logic

7 weeks ago [fe87551] by schiebermc: <br/> DF_Helper: Replaces DFERI in fsapt and usapt<br/>

7 weeks ago [fe87551] by schiebermc:
DF_Helper: Replaces DFERI in fsapt and usapt

7 weeks ago [cf064a9] by schiebermc: <br/> DF_Helper: Replaced DFERI with DFH in F-SAPT<br/>

7 weeks ago [cf064a9] by schiebermc:
DF_Helper: Replaced DFERI with DFH in F-SAPT

7 weeks ago [6d60e72] by schiebermc: <br/> DF_Helper: Replaces DFERI with DFH in SAPT-DFT<br/>

7 weeks ago [6d60e72] by schiebermc:
DF_Helper: Replaces DFERI with DFH in SAPT-DFT

7 weeks ago [575a562] by schiebermc: <br/> DF_Helper: working MCSCF and DFEP2 with updates.<br/>

7 weeks ago [575a562] by schiebermc:
DF_Helper: working MCSCF and DFEP2 with updates.

7 weeks ago [4ce4dfb] by schiebermc: <br/> DF_Helper: added direct 'pqQ' builds<br/>

7 weeks ago [4ce4dfb] by schiebermc:
DF_Helper: added direct 'pqQ' builds

7 weeks ago [172de59] by schiebermc: <br/> DF_Helper: MCSCSF works with DFH<br/>

7 weeks ago [172de59] by schiebermc:
DF_Helper: MCSCSF works with DFH

7 weeks ago [bebb621] by schiebermc: <br/> DF_Helper: hooking into MCSCF<br/>

7 weeks ago [bebb621] by schiebermc:
DF_Helper: hooking into MCSCF

7 weeks ago [1575edb] by schiebermc: <br/> DF_Helper: added a build function<br/>

7 weeks ago [1575edb] by schiebermc:
DF_Helper: added a build function

7 weeks ago [f9d3a56] by schiebermc: <br/> DF_Helper: replaced DFERI with DFH in DFEP2<br/>

7 weeks ago [f9d3a56] by schiebermc:
DF_Helper: replaced DFERI with DFH in DFEP2

7 weeks ago [402be99] by schiebermc: <br/> fixed export_fock.cc<br/>

7 weeks ago [402be99] by schiebermc:
fixed export_fock.cc

7 weeks ago [d4b9d52] by schiebermc: <br/> cleaned export_fock.cc<br/>

7 weeks ago [d4b9d52] by schiebermc:
cleaned export_fock.cc

7 weeks ago [ab2f71c] by schiebermc: <br/> reduced memory for in-core symmetric builds<br/>

7 weeks ago [ab2f71c] by schiebermc:
reduced memory for in-core symmetric builds

7 weeks ago [d4ff013] by schiebermc: <br/> symmetric J builds<br/>

7 weeks ago [d4ff013] by schiebermc:
symmetric J builds

7 weeks ago [adb8316] by schiebermc: <br/> reduced setup time<br/>

7 weeks ago [adb8316] by schiebermc:
reduced setup time

7 weeks ago [54e9271] by schiebermc: <br/> switched license header on df_helper files<br/>

7 weeks ago [54e9271] by schiebermc:
switched license header on df_helper files

7 weeks ago [c034ee1] by schiebermc: <br/> merged df_helper updates<br/>

7 weeks ago [c034ee1] by schiebermc:
merged df_helper updates

8 weeks ago [7145d8d] by Lori A. Burns: <br/> Add efp and Efield ints to mintshelper. tidy some deriv args.<br/>

8 weeks ago [7145d8d] by Lori A. Burns:
Add efp and Efield ints to mintshelper. tidy some deriv args.

8 weeks ago [fa8124f] by Lori A. Burns: <br/> Fix ECP basissets, counter, AM lookup<br/>

8 weeks ago [fa8124f] by Lori A. Burns:
Fix ECP basissets, counter, AM lookup

8 weeks ago [59de5b8] by Lori A. Burns: <br/> Fill in Ga-Kr 6-31G, 6-31G*, 6-31G**<br/>

8 weeks ago [59de5b8] by Lori A. Burns:
Fill in Ga-Kr 6-31G, 6-31G*, 6-31G**

8 weeks ago [8103b78] by Lori A. Burns: <br/> Fix Ca pCV5Z & add pwCV5Z, both from Peterson site<br/>

8 weeks ago [8103b78] by Lori A. Burns:
Fix Ca pCV5Z & add pwCV5Z, both from Peterson site

8 weeks ago [26886f1] by David Sherrill: <br/> Add additional, intro-level documentation to basis set storage and processing<br/>

8 weeks ago [26886f1] by David Sherrill:
Add additional, intro-level documentation to basis set storage and processing

9 weeks ago [3da8cb2] by GitHub: <br/> temporarily Bypass psi4/psi4#782 `props2` test until forcible orientation reconsidered<br/>

9 weeks ago [3da8cb2] by GitHub:
temporarily Bypass psi4/psi4#782 `props2` test until forcible orientation reconsidered

9 weeks ago [000704d] by Lori A. Burns: <br/> Cover all exponent sizes writing GENBAS<br/>

9 weeks ago [000704d] by Lori A. Burns:
Cover all exponent sizes writing GENBAS

9 weeks ago [5967394] by Lori A. Burns: <br/> p4c4: allow v. tight fns, format ESTATE_SYM & DROPMO, return sad_frac_occ to F<br/>

9 weeks ago [5967394] by Lori A. Burns:
p4c4: allow v. tight fns, format ESTATE_SYM & DROPMO, return sad_frac_occ to F

9 weeks ago [418d579] by Lori A. Burns: <br/> Change sad_frac_occ to true default, 4 tests failing<br/>

9 weeks ago [418d579] by Lori A. Burns:
Change sad_frac_occ to true default, 4 tests failing

9 weeks ago [33d4bf2] by Lori A. Burns: <br/> Revert -lmkl_rt -liomp5 -fno-openmp until I properly teach it to find compiler libs<br/>

9 weeks ago [33d4bf2] by Lori A. Burns:
Revert -lmkl_rt -liomp5 -fno-openmp until I properly teach it to find compiler libs

9 weeks ago [602a5b1] by David Sherrill: <br/> Clarify custom basis sets in manual; update basis set notes regarding an upcoming fix for Ca atom cc-pCV5Z<br/>

9 weeks ago [602a5b1] by David Sherrill:
Clarify custom basis sets in manual; update basis set notes regarding an upcoming fix for Ca atom cc-pCV5Z

9 weeks ago [d64260a] by Thomas More Sexton: <br/> put irrep_labels() back in export_mints<br/>

9 weeks ago [d64260a] by Thomas More Sexton:
put irrep_labels() back in export_mints

9 weeks ago [1590b7a] by Thomas More Sexton: <br/> Updated HF::print_orbitals()<br/>

9 weeks ago [1590b7a] by Thomas More Sexton:
Updated HF::print_orbitals()