MolCasPro

A bunch of MATLAB (and BASH/awk) scripts to transform MOLCAS orbital coefficients to MOLPRO and vice versa. Requires MATLAB or OCTAVE. HOW-TO transform orbitals:

1. Generate orbital coefficients in MOLCAS. Let's assume they are called molcas.ScfOrb. For the MOLPRO to MOCAS transformation, this can be any set of orthogonal orbitals in the same basis and geometry as in MOLPRO.

2. (a) For MOLCAS-MOLPRO transformation: Generate an overlap matrix in MOLPRO (here molpro.ovlp) using the same basis and geometry as in MOLCAS:

gdirect
geometry=...
basis=...
{matrop
load,S,S
write,S,molpro.ovlp,new,float
}

2. (b) For MOLPRO-MOLCAS transformation: Store MOLPRO coefficients in a text file (here molpro.orbdump):

{matrop
load,ORB,...
write,ORB,molpro.orbdump,new,float
}

Now one can either use scripts or do things manually

Script for MOLCAS-MOLPRO

3. Use script molcaspro.sh or molcaspro_nosym.sh for symmetric or non-symmetric orbitals, respectively.

molcaspro.sh molpro.ovlp "<MOLPRO symmetry string>" molcas.ScfOrb "<MOLCAS symmetry string>" [auxmolcas.ScfOrb]
or
molcaspro_nosym.sh molpro.ovlp <number of basis functions> molcas.ScfOrb [auxmolcas.ScfOrb]

The resulting orbitals for MOLPRO will be in <name>.orbdump with <name> taken from the molcas-orbitals filename. Auxiliary MOLCAS orbitals can be provided for calculation of the AO overlap in the case if the molcas.ScfOrb have been altered.

For example, for a water molecule in the C2v symmetry it will be

molcaspro.sh h2o.ovlp "11A1  +   4B1  +   7B2  +   2A2" h2o.ScfOrb "a1  b1  a2  b2"

(the order of irreps differs in this case between MOLCAS and MOLPRO) with the final orbitals in h2o.orbdump.

Script for MOLPRO-MOLCAS

3. Use script molprocas.sh.

molprocas.sh molpro.orbdump "<MOLPRO symmetry string>" molcas.ScfOrb "<MOLCAS symmetry string>"

The resulting orbitals for MOLCAS will be in <name>.MPOrb with <name> taken from the molpro-orbitals filename.

For example, for a water molecule in the C2v symmetry it will be

molcaspro.sh h2o.orbdump "11A1  +   4B1  +   7B2  +   2A2" h2o.ScfOrb "a1  b1  a2  b2"

(the order of irreps differs in this case between MOLCAS and MOLPRO) with the final orbitals in h2o.MPOrb.

Manually

(Described only for MOLCAS-MOLPRO transformation)

3. Delete lines before and after orbital coefficients in the MOLCAS file, and transform the coefficients and overlap to a MATLAB-readable format using script joinorb.

joinorb molcas.ScfOrb "<list of dimensions of each symmetry>" > molcas.orbs
joinorb molpro.ovlp "<list of dimensions of each symmetry>" > overlap.molpro

The list of dimensions can be either a space-separated list of integers or the MOLPRO list of irreps (NUMBER OF CONTRACTIONS). For example, for a water molecule in the C2v symmetry it will be

joinorb h2o.ScfOrb "11 4 2 7" > h2o.orbs
joinorb h2o.ovlp "11A1  +   4B1  +   7B2  +   2A2" > overlap.molpro

(the order of irreps differs in this case between MOLCAS and MOLPRO)

4. Now start matlab in directory with the new files.

5. In matlab command line add the path to molcaspro scripts:

addpath('~/projects/molcaspro/')

6. Generate basis dimensions and order of irreps using dimsym function (here for the water example):

symmpro='11A1  +   4B1  +   7B2  +   2A2';
symmcas='a1  b1  a2  b2';
[dims,symord]=dimsym(symmpro,symmcas)

7. Generate new orbitals in the MOLPRO order using 'molcaspro' function:

molcaspro('molcas.orbs','molpro.orbdump',dims,symord);

molcas.orbs is the file with orbitals from step 5, and dims and symord are the arrays generated in step 6. Note that the molcaspro function expects the MOLPRO overlap in overlap.molpro file. The MOLPRO orbital coefficients will be written to the file specified as the second argument (molpro.orbdump here). One can also assign the coefficients to a variable as coef=molcaspro(...

For non-symmetric molecules one can use a simplified route skipping step 6 and calling molcaspro as

molcaspro('molcas.orbs',molpro.orbdump');

The tolerance in molcaspro can be changed according to the accuracy of the overlap matrices and coefficients (default is 1e-7).

8. Split the orbital coefficients using provided script splitorb:

splitorb molpro.orbdump > molpro.orbdump.tmp
mv molpro.orbdump.tmp molpro.orbdump