The MPPROP is a general distributed multipole expansion, and a first order polarizabilty analysis program. It will use the one electron integrals to generate the distribution. The order of the distributed multipole expansion is defined by SEWARD. In order to generate distributed multipoles of higher order than 2. One has to use the Keyword MULTipoles in SEWARD. SEWARD also needs the Keyword NEMO to arrange the integrals in correct order.
The MPPROP program requires the one-electron integral file ONEINT and the communications file RUNFILE, which contains among others the multipole integrals produced by SEWARD.
Below is a list of the files that are used/created by the program MPPROP.
188.8.131.52.1. Input files¶
One-electron integral file generated by the program SEWARD.
File for communication of auxiliary information generated by the different programs e.g. SEWARD.
SCFORB or RASORB file containing the orbitals of a previous SCF run or a RASSCF run, which are used now as vectors in the MPPROP run.
184.108.40.206.2. Output files¶
The distributed multipole expansion.
Below follows a description of the input to MPPROP. The keywords are always significant to four characters, but in order to make the input more transparent, it is recommended to use the full keywords. The MPPROP program section of the Molcas input starts with the program:
There are no compulsory keywords.
220.127.116.11.1. Optional general keywords¶
Use this Keyword to define bond between atoms. This Keyword should be followed by a line of atomlabels separated by a space. The following line can define another bond. This Keyword should be ended by a END statement in the last line. The example below means that O1 will bond to H1 and H2. It does not mean that H1 is bonded to H2.
BOND O1 H1 H2 END
This Keyword specifies the title of the molecule. This will be recognized by the Nemo package. And you are requested to use this Keyword. It is defined in the program as a Character*80.
This Keyword tells MPPROP to use an INPORB file for the one electron densities.
This is to specify the typen of the atom. Where the first number is the atomnumber m, counted in the order it was defined in SEWARD. The second number is the type of the atom n.
TYPE m n
This specifies if the polarizability should be calculated or not.
m=0 Means no polarizability should be calculated.
m=1 (Default) Means polarizability should be calculated.
The program is written in the way that multipoles should be moved to the nearest atom if the nearest atom is closer than any of the bonding atoms. Note that the move will be to atoms and not nearest bond.
This Keyword means that all centers are considered for the distributed multipole expansion.
The limitations on the order of the multipole expansion is defined by SEWARD. While the polarizability can only be calculated directly in the program for an scf wavefunction. And it is limited to first order polarizability
18.104.22.168.3. Input examples¶
First we have the bare minimum of input. This will work well for all systems.
The next example is a bit more elaborate and show how to use a few of the keywords. The system is formic-acid.
&Gateway Title Fa NEMO Basis set C.ANO-L...3s2p1d. C1 2.15211991525414 -3.97152266198745 4.15134452433510 End of Basis set Basis set O.ANO-L...4s3p1d. O2 3.99101917304681 -2.23465022227817 3.72611355598476 O3 2.36712399248396 -5.81178517731397 5.48680572323840 End of Basis set Basis set H.ANO-L...3s1p. H4 0.43787447048429 -3.44210745229883 3.08410918233085 End of Basis set Basis set H.ANO-L...3s2p. H5 5.46574083366162 -2.78397269852552 4.70186773165853 End of Basis set &Seward &Scf Title Formic-acid Occupied 12 &MPPROP Title Formic-acid lumorb POLArizability 1 BONDs C1 O2 O3 H4 O2 H5 End TYPE 2 1 3 2 4 1 5 2 End