Bagh
Bagh overview
Bagh is an electronic structure theory package developed in the Electronic Structure Theory Group, IIT Bombay. It mostly focuses on many body wave-functions based methods with special emphasis on relativistic effects. Bagh is written primarily in python with bottleneck parts written in cython and fortran
A public release version of Bagh is not yet available, but you can get a copy of bagh by mailing on achintya@chem.iitb.ac.in
Features
RHF MP2
RHF CCSD, CCSD(T)
RHF IP- and EA-EOM-CCSD with triples correction
RHF EE-EOM-CCSD
Density Fitting approximation for RHF Coupled Cluster and EOMCC
Spin Orbital MP2
Spin Orbital CCSD, CCSDT, CCSDTQ
Spin Orbital IP-EOM-CCSD, EA-EOM-CCSD, EE-EOM-CCSD with triples correction for IP and EA
Projector based embedding
Frozen Natural Orbital for RHF -CCSD, RHF-IP-CCSD and Triples corrected RHF-IP-CCSD
First order properties for RHF and spin orbital CCSD
Exact two and four component approaches for relativistic coupled cluster method
Natural spinors for the relativistic calculations
Efficient treatment for core-ionization
XES Spectra for closed shell molecules
Developers (In alphabatical order)
Achintya Kumar Dutta
Amrita Manna
Bhavnesh Jangid
Kamal Majee
Kshitij Surjuse
Madhubani Mukherjee
Mrinal Thapa
Sneha
Somesh Chamoli
Soumi Haldar
Sudipta Chakraborty
Tamoghna Mukhopadhyay