diff --git a/CHANGELOG b/CHANGELOG index adb6fcb1..c0e1a5da 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -1,7 +1,15 @@ -PySCF-Forge 1.0.2 (2024-11-11) +PySCF-Forge 1.0.2 (2024-12-04) ------------------------------ * New features - Parity Violating contributions to energy + - Particle-particle random phase approximation (ppRPA) + - New libxc interface that allows the modification to XC functional parameters + - Multi-configuration density-coherence functional methods +* Improvments + - The ECP section in the TREXIO interface. + - The treatments of contracted basis functions in the TREXIO interface. + - TREXIO converter for PBC systems at Gamma point. + - Users can register determinant into trexio format. PySCF-Forge 1.0.1 (2024-10-31) diff --git a/pyscf/mcdcft/dcfnal.py b/pyscf/mcdcft/dcfnal.py index d7e72cdb..98c754f5 100644 --- a/pyscf/mcdcft/dcfnal.py +++ b/pyscf/mcdcft/dcfnal.py @@ -13,6 +13,22 @@ # See the License for the specific language governing permissions and # limitations under the License. # + +''' +Multiconfiguration Density-Coherence Functional Theory + +Reference: +[1] Multiconfiguration Density-Coherence Functional Theory + Dayou Zhang, Matthew R. Hermes, Laura Gagliardi and Donald G. Truhlar + J. Chem. Theory and Comput. 2021 17 (5), 2775-2782 + DOI: 10.1021/acs.jctc.0c01346 +[2] DC24: A new density coherence functional for multiconfiguration + density-coherence functional theory. + Dayou Zhang, Yinan Shu and Donald G. Truhlar + J. Comput. Chem. 2024. + DOI: 10.1002/jcc.27522 +''' + from pyscf.lib import logger from pyscf import dft, lib from pyscf.dft2 import libxc diff --git a/setup.py b/setup.py index 4a2985de..865932c7 100755 --- a/setup.py +++ b/setup.py @@ -20,7 +20,7 @@ SO_EXTENSIONS = { } DEPENDENCIES = ['pyscf', 'numpy'] -VERSION = '1.0.1' +VERSION = '1.0.2' ####################################################################### # Unless not working, nothing below needs to be changed.