
File  Contents 
TEMP0x  x=1,8 used for for integral transformation and storing half transformed integrals. 
REORD  Used for storing data used in the transformation of CI vectors from determinant base to CSF base. 
TEMPCIV  Exchange file for temporary storing the CI vectors during the PCG. 
RESP  Binary file where the solution of the response equations are stored. 
JOPR  Used for half transformed integrals in direct mode. 
KOPR  Used for half transformed integrals in direct mode. 
This section describes the input to the
MCLR program in the MOLCAS program system.
The input for each module is preceded by its name like:
&MCLR
A list of these keywords is given below:
Keyword  Meaning 
SALA  Makes MCLR compute the Lagrangian multipliers for a state average MCSCF wave function. These multipliers are required by ALASKA to obtain analytical gradients for an excited state, when the excited state is determined by a SA optimization. SALA has to be followed by an integer on the next line, specifying the excited state for which the gradient is required. 
NAC  Like SALA, but for computing nonadiabatic couplings. It must be followed by two integers on the next line, specifying the states between which the coupling is required. Note that, unlike SALA, the numbering here is absolute, regardless of which roots are included in the state average. 
EXPDimension  Here follows the dimension of the explicit Hamiltonian used as preconditioner in the Preconditioned conjugate gradient algorithm. Default 100. 
ITERations  Specify the maximum number of iterations in the PCG. Default 200. 
LOWMemory  Lowers the amount of memory used, by paging out the CI vectors on disk. This will lower the performance, but the program will need less memory. 
Raise the print level, default 0.  
RASSi  This keyword is used for transforming the CI vectors to split GUGA representation, and transforming the orbital rotations to AO basis, to make the response accessible for state interaction calculations. 
SEWArd  Specify one particle operators, used as right hand side, form the ONEINT file constructed by SEWARD The keyword is followed by one row for each perturbation: LABEL symmetry Component 
EndSeward  Marks the end of perturbation specifications read from SEWARD ONEINT file. 
THREshold  Specify the convergence threshold for the PCG. Default is 1.0e4. 
DISOTOPE  Calculates frequencies modified for double isotopic substitution. 
THERmochemistry  Request an user specified thermochemical analysis.
The keyword must be followed by a line containing the Rotational Symmetry Number,
a line containing the Pressure (in atm), and lines containing the Temperatures (in K)
for which the thermochemistry will be calculated. The section is ended by the
keyword "End of PT".

TIME  Calculates the time dependent response of an electric periodic perturbation. The frequency of the perturbation should be specified on the following line. Used to calculated time dependent polarizabilities and required in a RASSI calculation of two photon transition moments. 
MASS  Used to generate single and double (in conjunction with DISO) isotope shifted frequencies, with the isotope masses specified by the user. This implementation can be useful for example in calculating intermolecular frequencies which are contaminated by the BSSE. By setting the corresponding masses to very large numbers, ghost orbitals can be used in the frequency calculation. MASS needs the atomic label and the new mass in units of u (real), for each element of the molecule. 
A default input for a harmonic frequency calculation.
&MCLR
An input for a harmonic frequency calculation with modified isotopic masses for hydrogen and oxygen.
&MCLR
MASS
H = 2.0079
O = 150000.998
Thermochemistry for an asymmetric top (Rotational Symmetry Number
= 1), at 1.0 atm and 273.15, 298.15, 398.15 and 498.15 K.
&MCLR
THERmochemistry
1
1.0
273.15 ; 298.15 ; 398.15 ; 498.15
End of PT
The time dependent response is calculated for a perturbation of frequency 0.2 au.
&MCLR
TIME = 0.2
The time dependent response is calculated for a perturbation of frequency
0.2 au.
The input:
&MCLR
SALA = 2
computes the Lagrangian multipliers for state number 2 in the SA root.
Note, that 2 refers to the SA root. Thus, if the ground state is not
included in the SA, the numbering of roots in the CI root and SA root
differ. With the following RASSCF input:
&RASSCF
CiRoot
2 3
2 3
1 1
RlxRoot = 2
SALA 2 yields the gradient for CI root number 3. Geometry optimization
of an excited SACASSCF state can be done normally using EMIL commands,
and requires the use of the RLXR keyword in the RASSCF
input to specify the selected root to be optimized. An explicit input
to MCLR is not required but can be specified if default options
are not appropriate.