diff --git a/docs/interfaces/QChem.rst b/docs/interfaces/QChem.rst index 470c85aa..feda2e6e 100644 --- a/docs/interfaces/QChem.rst +++ b/docs/interfaces/QChem.rst @@ -19,16 +19,12 @@ object using .fchk files. my_system = pyopencap.System(sys_dict) **CAP object** - Densities can be read in from .fchk files, and the zeroth order Hamiltonian can be read from -Q-Chem output files for EOM-CC calculations. The following keywords are required in the Q-Chem -input to export the densities to .fchk: +Q-Chem output files for EOM-CC calculations. To export the full densities to .fchk, GUI=2 +must be set in the $rem card, and PROJ_CAP=3 must be set in the +$complex_ccman card. See the Q-Chem manual_ for more details. -.. code-block:: rst - - CC_TRANS_PROP=2 - STATE_ANALYSIS=1 - GUI=2 +.. _manual: https://manual.q-chem.com/latest/sub_cc_cs_cap.html The following snippet can be used to read the data from a Q-Chem output and properly formatted .fchk file, and calculate the CAP matrix: diff --git a/dox/qchem.md b/dox/qchem.md index f2c72227..a48531f0 100644 --- a/dox/qchem.md +++ b/dox/qchem.md @@ -1,7 +1,7 @@ Q-Chem Interface {#qchem} ============================= -[Q-Chem](https://molcas.gitlab.io/OpenMolcas/sphinx/) is a widely used quantum chemistry package with a variety of open-shell and excited state electronic structure methods. We officially support an interface with EOM-CC calculations performed by Q-Chem. There is also an experimental TDDFT interface. +[Q-Chem](https://manual.q-chem.com) is a widely used quantum chemistry package with a variety of open-shell and excited state electronic structure methods. We officially support an interface with EOM-CC calculations performed by Q-Chem. There is also an experimental TDDFT interface. System ====== @@ -17,51 +17,10 @@ __Relevant keywords__ Projected CAP ============= -The keys to the Q-Chem interface are the GUI, CC_TRANS_PROP, and STATE_ANALYSIS keywords. - - GUI 2 - CC_TRANS_PROP 2 - STATE_ANALYSIS 1 - -Including these keywords in the $rem card will export all 1RDMs and 1TDMs between all EOM states to a .fchk file. - -Densities can be formatted in one of two ways (automatically detected by OpenCAP): - -1. Triangular (Format of CC_TRANS_PROP=2, %CAP matrix is assumed symmetric in this case) - - State Density 1... - - State Density N - - TDM 1-->2 - - TDM 1-->3... - - TDM 1-->N... - - TDM 2-->3... - - TDM 2-->N... - -2. All densities (experimental format) - - State Density 1 ... - - State Density N - - TDM 1-->2 - - TDM 1-->3... - - TDM 1-->N - - TDM 2-->1 - - TDM 2-->3... - - TDM 2-->N... - - +Densities can be read in from .fchk files, and the zeroth order Hamiltonian can be read from +Q-Chem output files for EOM-CC calculations. To export the full densities to .fchk, GUI=2 +must be set in the $rem card, and PROJ_CAP=3 must be set in the +$complex_ccman card. See the [Q-Chem manual](https://manual.q-chem.com/latest/sub_cc_cs_cap.html) for more details. Separate alpha/beta densities and spin traced one particle densities are both supported, and are automatically detected by OpenCAP.