.. index:: single: Program; MOTRA single: MOTRA single: Integrals; Integral transformation .. _TUT\:sec\:motra: :program:`MOTRA` --- An Integral Transformation Program ======================================================= Integrals saved by the :program:`SEWARD` module are stored in the Atomic Orbital (AO) basis. Some programs have their own procedures to transform the integrals into the Molecular Orbital (MO) basis. The |molcas| :program:`MOTRA` module performs this task for Configuration Interaction (CI), Coupled- and Modified Coupled-Pair (CPF and MCPF, respectively) and Coupled-Cluster (CC) calculations. The sample input below contains the :program:`motra` input information for our continuing water calculation. We firstly specify that the :program:`RASSCF` module interface file will be the source of the orbitals using the keyword :kword:`JOBIph`. The keyword :kword:`FROZen` is used to specify the number of orbitals in each symmetry which will not be correlated in subsequent calculations. This can also be performed in the corresponding :program:`MRCI`, :program:`CPF` or CC programs but is more efficient to freeze them here. Virtual orbitals can be deleted using the :kword:`DELEte` keyword. :: &MOTRA JobIph Frozen= 1 0 0 0 :program:`motra` Output ----------------------- The :program:`motra` section of the output is short and self explanatory. The integral files produced by :program:`SEWARD`, :file:`ONEINT` and :file:`ORDINT`, are used as input by the :program:`MOTRA` module which produces the transformed symbolic files :file:`TRAONE` and :file:`TRAINT`, respectively. In our case, the files are called :file:`water.TraOne` and :file:`water.TraInt`, respectively. The :program:`motra` module also requires input orbitals. If the :kword:`LUMOrb` keyword is specified the orbitals are taken from the :file:`INPORB` file which can be any formated orbital file such as :file:`water.ScfOrb` or :file:`water.RasOrb`. The :kword:`JOBIph` keyword causes the :program:`MOTRA` module to read the required orbitals from the :file:`JOBIPH` file. :program:`MOTRA` --- Basic and Most Common Keywords --------------------------------------------------- .. class:: keywordlist :kword:`FROZEN` By symmetry: non-correlated orbitals (default: core) :kword:`RFPErt` Previous reaction field introduced as a perturbation :kword:`LUMORB` Input orbital file as ASCII (INPORB) :kword:`JOBIPH` Input orbital file as binary (JOBOLD)