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3 days ago [deb1788] by Thomas More Sexton: <br/> Updated citation and description for PBE0<br/>

3 days ago [deb1788] by Thomas More Sexton:
Updated citation and description for PBE0

3 days ago [8b5f365] by Lori A. Burns: <br/> Fix up basis processing for Cfour after psi4/psi4#734<br/>

3 days ago [8b5f365] by Lori A. Burns:
Fix up basis processing for Cfour after psi4/psi4#734

3 days ago [2492e09] by Lori A. Burns: <br/> cfour: Checks if key in module w/o try/except. Still costs 5s for 60k calls, but better than 80s.<br/>

3 days ago [2492e09] by Lori A. Burns:
cfour: Checks if key in module w/o try/except. Still costs 5s for 60k calls, but better than 80s.

3 days ago [d11dcc1] by Lori A. Burns: <br/> cfour: heal driver for cfour interface<br/>

3 days ago [d11dcc1] by Lori A. Burns:
cfour: heal driver for cfour interface

3 days ago [da10f78] by Lori A. Burns: <br/> cfour: heal cfour test cases (mostly)<br/>

3 days ago [da10f78] by Lori A. Burns:
cfour: heal cfour test cases (mostly)

6 days ago [e904507] by Andy Simmonett: <br/> Clarify frozen core vs ECP core<br/>

6 days ago [e904507] by Andy Simmonett:
Clarify frozen core vs ECP core

6 days ago [b947bc3] by Andy Simmonett: <br/> Removed GaussianShell from Python driver<br/>

6 days ago [b947bc3] by Andy Simmonett:
Removed GaussianShell from Python driver

7 days ago [d291167] by Andy Simmonett: <br/> Make basis set parser allow integer input, with test<br/>

7 days ago [d291167] by Andy Simmonett:
Make basis set parser allow integer input, with test

8 days ago [34b9cc0] by Lori A. Burns: <br/> Fix test case pcmsolver-ccsd-pte for new Mg basis<br/>

8 days ago [34b9cc0] by Lori A. Burns:
Fix test case pcmsolver-ccsd-pte for new Mg basis

8 days ago [416d5e2] by Lori A. Burns: <br/> Updates outer orbital basis sets for Li/Be/Na/Mg DTQ5 new pwCV and updated pV by rmcgibbo and Sc-Zn TQ5 pwCV new in #331 by fevangelista<br/>

8 days ago [416d5e2] by Lori A. Burns:
Updates outer orbital basis sets for Li/Be/Na/Mg DTQ5 new pwCV and updated pV by rmcgibbo and Sc-Zn TQ5 pwCV new in #331 by fevangelista

8 days ago [7775f07] by Lori A. Burns: <br/> Updates outer DTQ5 RI basis sets for Li,Be,Na,Mg added by rmcgibbo<br/>

8 days ago [7775f07] by Lori A. Burns:
Updates outer DTQ5 RI basis sets for Li,Be,Na,Mg added by rmcgibbo

8 days ago [3725973] by Lori A. Burns: <br/> Moves Na-Mg cc-pwCV5Z and Sc-Zn cc-pwCVXZ TQ5 into partial-basis- files since they don't follow valence + tight<br/>

8 days ago [3725973] by Lori A. Burns:
Moves Na-Mg cc-pwCV5Z and Sc-Zn cc-pwCVXZ TQ5 into partial-basis- files since they don't follow valence + tight

8 days ago [c2ad515] by Lori A. Burns: <br/> Update BasisSet componsing machinery for case-sensitive filesystem and programmatic rather than text BasisSet diff<br/>

8 days ago [c2ad515] by Lori A. Burns:
Update BasisSet componsing machinery for case-sensitive filesystem and programmatic rather than text BasisSet diff

9 days ago [c93d029] by Andy Simmonett: <br/> Fix BasisSet header for Linux<br/>

9 days ago [c93d029] by Andy Simmonett:
Fix BasisSet header for Linux

10 days ago [46effec] by Andy Simmonett: <br/> Move ECP inside BasisSet<br/>

10 days ago [46effec] by Andy Simmonett:
Move ECP inside BasisSet

11 days ago [e612096] by Andy Simmonett: <br/> Simplify ShellInfo, update scf-occ test<br/>

11 days ago [e612096] by Andy Simmonett:
Simplify ShellInfo, update scf-occ test

11 days ago [48764bd] by Justin Turney: <br/> Removes files from ambit plugin template<br/>

11 days ago [48764bd] by Justin Turney:
Removes files from ambit plugin template

11 days ago [675fea2] by Justin Turney: <br/> Adds ambit helper files to Psi4 proper<br/>

11 days ago [675fea2] by Justin Turney:
Adds ambit helper files to Psi4 proper

11 days ago [d87fdb0] by Andy Simmonett: <br/> Converge scf-occ tighter, so test passes<br/>

11 days ago [d87fdb0] by Andy Simmonett:
Converge scf-occ tighter, so test passes

11 days ago [bfdb732] by Andy Simmonett: <br/> Remove references to basisset_parser.h<br/>

11 days ago [bfdb732] by Andy Simmonett:
Remove references to basisset_parser.h

11 days ago [3f313c2] by Ashutosh Kumar: <br/> indented blocks of code, clarified gauge related options in read_options<br/>

11 days ago [3f313c2] by Ashutosh Kumar:
indented blocks of code, clarified gauge related options in read_options

11 days ago [9172180] by Ashutosh Kumar: <br/> print gauge as length in output for polarizability calculations, removed redundant properties == 'all' lines<br/>

11 days ago [9172180] by Ashutosh Kumar:
print gauge as length in output for polarizability calculations, removed redundant properties == 'all' lines

11 days ago [6e657e5] by Ashutosh Kumar: <br/> suppressed printing in pertbar, added local option debug in ccdensity<br/>

11 days ago [6e657e5] by Ashutosh Kumar:
suppressed printing in pertbar, added local option debug in ccdensity

11 days ago [240a294] by Ashutosh Kumar: <br/> added debug option to all deanti files<br/>

11 days ago [240a294] by Ashutosh Kumar:
added debug option to all deanti files

11 days ago [e41f10a] by Ashutosh Kumar: <br/> added debug options for fold.cc ROHF and UHF cases<br/>

11 days ago [e41f10a] by Ashutosh Kumar:
added debug options for fold.cc ROHF and UHF cases

11 days ago [3da1191] by Ashutosh Kumar: <br/> added debug variable to ccdensity params for reproducing energy from densities<br/>

11 days ago [3da1191] by Ashutosh Kumar:
added debug variable to ccdensity params for reproducing energy from densities

11 days ago [5daffe5] by Ashutosh Kumar: <br/> made velocity gauge as default in ccresponse<br/>

11 days ago [5daffe5] by Ashutosh Kumar:
made velocity gauge as default in ccresponse

11 days ago [6f2a83b] by Andy Simmonett: <br/> Remove C++ parsing machinery<br/>

11 days ago [6f2a83b] by Andy Simmonett:
Remove C++ parsing machinery

11 days ago [9cb54fc] by Andy Simmonett: <br/> Parse basis set Py side, process in C++<br/>

11 days ago [9cb54fc] by Andy Simmonett:
Parse basis set Py side, process in C++

11 days ago [6faa957] by Francesco Evangelista: <br/> Get rid of print info.<br/>

11 days ago [6faa957] by Francesco Evangelista:
Get rid of print info.

12 days ago [16f82c2] by Rollin: <br/> added exception<br/>

12 days ago [16f82c2] by Rollin:
added exception

12 days ago [62c9421] by Rollin: <br/> changed order of generated finite difference geometries in findif function (one rarely used at this point) and field directions (in property helper function) to be consistently increasing.<br/>

12 days ago [62c9421] by Rollin:
changed order of generated finite difference geometries in findif function (one rarely used at this point) and field directions (in property helper function) to be consistently increasing.

13 days ago [0be54cd] by Robert McGibbon: <br/> Add full basis set to tight-cc-pwcv5z.gbs for Na and Mg (not just tight functions) since its not a strict superset of cc-pV5Z<br/>

13 days ago [0be54cd] by Robert McGibbon:
Add full basis set to tight-cc-pwcv5z.gbs for Na and Mg (not just tight functions) since its not a strict superset of cc-pV5Z

2 weeks ago [02e5122] by GitHub: <br/> Update NOTES<br/>

2 weeks ago [02e5122] by GitHub:
Update NOTES

2 weeks ago [7361c37] by Robert McGibbon: <br/> Add Li, Be, Na and Mg cc-pwxcxz-ri aux. basis sets (x=d-5) from Hill and Peterson<br/>

2 weeks ago [7361c37] by Robert McGibbon:
Add Li, Be, Na and Mg cc-pwxcxz-ri aux. basis sets (x=d-5) from Hill and Peterson

2 weeks ago [2e5ad22] by Robert McGibbon: <br/> Update cc-pv5z-ri for sodium to reoptimized values in Hill and Peterson<br/>

2 weeks ago [2e5ad22] by Robert McGibbon:
Update cc-pv5z-ri for sodium to reoptimized values in Hill and Peterson

2 weeks ago [76f1e3e] by Lori A. Burns: <br/> Fix cast-up of custom basis sets reworking for mints3<br/>

2 weeks ago [76f1e3e] by Lori A. Burns:
Fix cast-up of custom basis sets reworking for mints3

2 weeks ago [cddaf24] by Robert McGibbon: <br/> Update notes<br/>

2 weeks ago [cddaf24] by Robert McGibbon:
Update notes

2 weeks ago [5a025ba] by Robert McGibbon: <br/> Add cc-pwCVXZ tight functions for Li, Be, Na, Mg from Prascher 2010<br/>

2 weeks ago [5a025ba] by Robert McGibbon:
Add cc-pwCVXZ tight functions for Li, Be, Na, Mg from Prascher 2010

2 weeks ago [9bdb228] by Robert McGibbon: <br/> Update cc-pVXZ bases for Li, Be, Na, Mg w/ Prascher 2010.<br/>

2 weeks ago [9bdb228] by Robert McGibbon:
Update cc-pVXZ bases for Li, Be, Na, Mg w/ Prascher 2010.

2 weeks ago [6e9a286] by GitHub: <br/> Reuse already defined Slice.<br/>

2 weeks ago [6e9a286] by GitHub:
Reuse already defined Slice.

2 weeks ago [c47cd5c] by GitHub: <br/> Minor cleanup.<br/>

2 weeks ago [c47cd5c] by GitHub:
Minor cleanup.

2 weeks ago [db9536c] by Francesco Evangelista: <br/> Remove include command.<br/>

2 weeks ago [db9536c] by Francesco Evangelista:
Remove include command.

2 weeks ago [f8689a4] by Francesco Evangelista: <br/> Remove class View.<br/>

2 weeks ago [f8689a4] by Francesco Evangelista:
Remove class View.

2 weeks ago [084901f] by Lori A. Burns: <br/> Add Sc-Kr MINAO basis sets<br/>

2 weeks ago [084901f] by Lori A. Burns:
Add Sc-Kr MINAO basis sets

3 weeks ago [816f4ba] by Lori A. Burns: <br/> Disable threading and forte pytest tests. Document pytest output.<br/>

3 weeks ago [816f4ba] by Lori A. Burns:
Disable threading and forte pytest tests. Document pytest output.

3 weeks ago [33ec4a3] by Lori A. Burns: <br/> Reenable scf hessian testing, incl. one in quicktests<br/>

3 weeks ago [33ec4a3] by Lori A. Burns:
Reenable scf hessian testing, incl. one in quicktests

3 weeks ago [b563131] by Francesco Evangelista: <br/> Document the Slice class.<br/>

3 weeks ago [b563131] by Francesco Evangelista:
Document the Slice class.

3 weeks ago [f901558] by Francesco Evangelista: <br/> Remove the View class.<br/>

3 weeks ago [f901558] by Francesco Evangelista:
Remove the View class.

3 weeks ago [cfe713a] by Francesco Evangelista: <br/> Fix bug.<br/>

3 weeks ago [cfe713a] by Francesco Evangelista:
Fix bug.

3 weeks ago [906cb98] by Lori A. Burns: <br/> Brings forte into endorsed plugin and tested status.<br/>

3 weeks ago [906cb98] by Lori A. Burns:
Brings forte into endorsed plugin and tested status.

3 weeks ago [431539e] by Lori A. Burns: <br/> Pass proper compilers to pybind11 (that doesn't compile anythiing). Fixes problem where default detected compilers broken.<br/>

3 weeks ago [431539e] by Lori A. Burns:
Pass proper compilers to pybind11 (that doesn't compile anythiing). Fixes problem where default detected compilers broken.

3 weeks ago [a7a7f44] by Lori A. Burns: <br/> Update plugins to seek psi4 1.1. The 1.0 was b/c CMake versioning not flexible.<br/>

3 weeks ago [a7a7f44] by Lori A. Burns:
Update plugins to seek psi4 1.1. The 1.0 was b/c CMake versioning not flexible.

3 weeks ago [fa830a3] by Francesco Evangelista: <br/> Finish conversion of ROHF code. Tests implicit Slice constructor.<br/>

3 weeks ago [fa830a3] by Francesco Evangelista:
Finish conversion of ROHF code. Tests implicit Slice constructor.

3 weeks ago [cec9968] by Francesco Evangelista: <br/> Add checks to Slices and get/set_block functions for out of bound errors.<br/>

3 weeks ago [cec9968] by Francesco Evangelista:
Add checks to Slices and get/set_block functions for out of bound errors.

3 weeks ago [57a39c4] by Francesco Evangelista: <br/> Remove view from OrbitalSpace and Writer.<br/>

3 weeks ago [57a39c4] by Francesco Evangelista:
Remove view from OrbitalSpace and Writer.

3 weeks ago [f546596] by Francesco Evangelista: <br/> Remove uses of View.<br/>

3 weeks ago [f546596] by Francesco Evangelista:
Remove uses of View.

3 weeks ago [9299125] by GitHub: <br/> Update export_plugins.cc<br/>

3 weeks ago [9299125] by GitHub:
Update export_plugins.cc

3 weeks ago [54eafd8] by Francesco Evangelista: <br/> Comments and code cleanup.<br/>

3 weeks ago [54eafd8] by Francesco Evangelista:
Comments and code cleanup.

3 weeks ago [1d5e96e] by Francesco Evangelista: <br/> Move semicanonicalization function to C++ and add Matrix/Vector slices.<br/>

3 weeks ago [1d5e96e] by Francesco Evangelista:
Move semicanonicalization function to C++ and add Matrix/Vector slices.

3 weeks ago [b7dd4b6] by Francesco Evangelista: <br/> CMakeLists commit.<br/>

3 weeks ago [b7dd4b6] by Francesco Evangelista:
CMakeLists commit.

3 weeks ago [69be837] by Francesco Evangelista: <br/> Modification to run Psi4API.<br/>

3 weeks ago [69be837] by Francesco Evangelista:
Modification to run Psi4API.

3 weeks ago [979292d] by Francesco Evangelista: <br/> Exports options.read_globals and installs OMP config<br/>

3 weeks ago [979292d] by Francesco Evangelista:
Exports options.read_globals and installs OMP config

3 weeks ago [e39e0ba] by Francesco Evangelista: <br/> compiles<br/>

3 weeks ago [e39e0ba] by Francesco Evangelista:
compiles

3 weeks ago [1937a4b] by Francesco Evangelista: <br/> Export Options.set_read_globals<br/>

3 weeks ago [1937a4b] by Francesco Evangelista:
Export Options.set_read_globals

3 weeks ago [e82f205] by Francesco Evangelista: <br/> Gets current module from options<br/>

3 weeks ago [e82f205] by Francesco Evangelista:
Gets current module from options

3 weeks ago [25883db] by Francesco Evangelista: <br/> Adds mod validation export from liboptions<br/>

3 weeks ago [25883db] by Francesco Evangelista:
Adds mod validation export from liboptions

3 weeks ago [c61f7e3] by Francesco Evangelista: <br/> Add python interface for get/set/add options.<br/>

3 weeks ago [c61f7e3] by Francesco Evangelista:
Add python interface for get/set/add options.

3 weeks ago [9262234] by Francesco Evangelista: <br/> First commit.<br/>

3 weeks ago [9262234] by Francesco Evangelista:
First commit.

3 weeks ago [0b73fc1] by Francesco Evangelista: <br/> Trigger test.<br/>

3 weeks ago [0b73fc1] by Francesco Evangelista:
Trigger test.

3 weeks ago [4e2a7db] by Francesco Evangelista: <br/> Cleaned up test for semicanonicalization with frozen core/virtual orbs.<br/>

3 weeks ago [4e2a7db] by Francesco Evangelista:
Cleaned up test for semicanonicalization with frozen core/virtual orbs.

3 weeks ago [3fbc3a5] by Francesco Evangelista: <br/> Update dfcasscf-fzc-sp test.<br/>

3 weeks ago [3fbc3a5] by Francesco Evangelista:
Update dfcasscf-fzc-sp test.

3 weeks ago [62d27c1] by Francesco Evangelista: <br/> Avoid orbital naturalization/semicanonicalization for RASSCF. Update tests.<br/>

3 weeks ago [62d27c1] by Francesco Evangelista:
Avoid orbital naturalization/semicanonicalization for RASSCF. Update tests.

3 weeks ago [567d193] by Francesco Evangelista: <br/> Diagonalize CI matrix after NO or Semicanonical transformation<br/>

3 weeks ago [567d193] by Francesco Evangelista:
Diagonalize CI matrix after NO or Semicanonical transformation

3 weeks ago [aac087f] by Francesco Evangelista: <br/> Fix CASSCF molden test (molden1).<br/>

3 weeks ago [aac087f] by Francesco Evangelista:
Fix CASSCF molden test (molden1).

3 weeks ago [2d92f34] by Francesco Evangelista: <br/> Use slices.<br/>

3 weeks ago [2d92f34] by Francesco Evangelista:
Use slices.

3 weeks ago [2d30a6f] by Francesco Evangelista: <br/> Add test of invariance of CASSCF energy after semicanonicalization.<br/>

3 weeks ago [2d30a6f] by Francesco Evangelista:
Add test of invariance of CASSCF energy after semicanonicalization.

3 weeks ago [99df0b9] by Francesco Evangelista: <br/> Only rotate rotatable MOs.<br/>

3 weeks ago [99df0b9] by Francesco Evangelista:
Only rotate rotatable MOs.

3 weeks ago [9ac8825] by Francesco Evangelista: <br/> Fix issue with xrange and frozen core/virtuals MOs.<br/>

3 weeks ago [9ac8825] by Francesco Evangelista:
Fix issue with xrange and frozen core/virtuals MOs.

3 weeks ago [6de468b] by Francesco Evangelista: <br/> MCSCF: Add orbital semicanonicalization<br/>

3 weeks ago [6de468b] by Francesco Evangelista:
MCSCF: Add orbital semicanonicalization

3 weeks ago [3961dcb] by Francesco Evangelista: <br/> Only rotate rotatable MOs.<br/>

3 weeks ago [3961dcb] by Francesco Evangelista:
Only rotate rotatable MOs.

3 weeks ago [21ead93] by Francesco Evangelista: <br/> Fix issue with xrange and frozen core/virtuals MOs.<br/>

3 weeks ago [21ead93] by Francesco Evangelista:
Fix issue with xrange and frozen core/virtuals MOs.

3 weeks ago [9635e78] by Francesco Evangelista: <br/> MCSCF: Add orbital semicanonicalization<br/>

3 weeks ago [9635e78] by Francesco Evangelista:
MCSCF: Add orbital semicanonicalization

3 weeks ago [f189e3c] by GitHub: <br/> Update python_helpers.py<br/>

3 weeks ago [f189e3c] by GitHub:
Update python_helpers.py

4 weeks ago [f5fc25d] by Robert McGibbon: <br/> Add test for upcast between custom basis sets<br/>

4 weeks ago [f5fc25d] by Robert McGibbon:
Add test for upcast between custom basis sets

4 weeks ago [448e31b] by GitHub: <br/> Update python_helpers.py<br/>

4 weeks ago [448e31b] by GitHub:
Update python_helpers.py

4 weeks ago [d5d6138] by Ashutosh Kumar: <br/> integral transform succesfully reads one electron hamiltonian from wavefunction and all test cases should pass<br/>

4 weeks ago [d5d6138] by Ashutosh Kumar:
integral transform succesfully reads one electron hamiltonian from wavefunction and all test cases should pass

4 weeks ago [2ed1183] by Ashutosh Kumar: <br/> modified integraltransform function signatures in libtransform and detci module (breaks psimrcc test-case)<br/>

4 weeks ago [2ed1183] by Ashutosh Kumar:
modified integraltransform function signatures in libtransform and detci module (breaks psimrcc test-case)

4 weeks ago [315647c] by Ashutosh Kumar: <br/> one electron hamiltomian read from wfn in libtransform (breaks some ci test cases)<br/>

4 weeks ago [315647c] by Ashutosh Kumar:
one electron hamiltomian read from wfn in libtransform (breaks some ci test cases)

4 weeks ago [b23d3f1] by Robert McGibbon: <br/> Fix gh-719, inability to project between custom basis sets<br/>

4 weeks ago [b23d3f1] by Robert McGibbon:
Fix gh-719, inability to project between custom basis sets

4 weeks ago [d89a286] by Francesco Evangelista: <br/> Expose P::e.options in Python.<br/>

4 weeks ago [d89a286] by Francesco Evangelista:
Expose P::e.options in Python.

4 weeks ago [10e2dba] by Daniel Smith: <br/> Bug: Fixes repeated calling of detci<br/>

4 weeks ago [10e2dba] by Daniel Smith:
Bug: Fixes repeated calling of detci

4 weeks ago [8d4f300] by Daniel Smith: <br/> Bug: More comprehensive sapt-compare check<br/>

4 weeks ago [8d4f300] by Daniel Smith:
Bug: More comprehensive sapt-compare check

4 weeks ago [17c3931] by Daniel Smith: <br/> Bug: Fixes sapt-compare test case<br/>

4 weeks ago [17c3931] by Daniel Smith:
Bug: Fixes sapt-compare test case

4 weeks ago [8f12e43] by Eugene DePrince: <br/> removes set_variable for now.<br/>

4 weeks ago [8f12e43] by Eugene DePrince:
removes set_variable for now.

4 weeks ago [aa9982b] by Eugene DePrince: <br/> set_variable, not reference_wavefunction_->set_variable<br/>

4 weeks ago [aa9982b] by Eugene DePrince:
set_variable, not reference_wavefunction_->set_variable

4 weeks ago [a6f4e76] by Eugene DePrince: <br/> dumps t1/d1 diagnostics from fnocc ccsd into wave function variables<br/>

4 weeks ago [a6f4e76] by Eugene DePrince:
dumps t1/d1 diagnostics from fnocc ccsd into wave function variables

4 weeks ago [e6c02e8] by Eugene DePrince: <br/> adds t1/d1 diagnostics computed in fnocc to psi4 global variables<br/>

4 weeks ago [e6c02e8] by Eugene DePrince:
adds t1/d1 diagnostics computed in fnocc to psi4 global variables

4 weeks ago [5497673] by Eugene DePrince: <br/> adds cmakelists for test cepa4<br/>

4 weeks ago [5497673] by Eugene DePrince:
adds cmakelists for test cepa4

4 weeks ago [8c632f4] by Eugene DePrince: <br/> adds cepa4 test to CMakeLists.txt<br/>

4 weeks ago [8c632f4] by Eugene DePrince:
adds cepa4 test to CMakeLists.txt