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Subsections



6.33 mpprop


6.33.1 Description

The MPPROP is a general distributed multipole expansion, and a first order polarizabilty analyzis 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.


6.33.2 Dependencies

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.


6.33.3 Files

Below is a list of the files that are used/created by the program MPPROP.

6.33.3.1 Input files

FileContents
ONEINTOne-electron integral file generated by the program SEWARD.
RUNFILEFile for communication of auxiliary information generated by the different programs e.g. SEWARD.
INPORBSCFORB 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.

6.33.3.2 Output files

FileContents
MPPROPThe distributed multipole expansion.


6.33.4 Input

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:

&MPPROP

There are no compulsory keywords.

6.33.4.1 Optional general keywords

KeywordMeaning
BONDsUse 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

TITLeThis 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

LUMOrbThis Keyword tells MPPROP to use an INPORB file for the one electron densities.

TYPEThis 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

POLArizabilityThis specifies if the polarizability should be calculated or not.

POLArizability
m

  • m=0 Means no polarizability should be calculated.
  • m=1 (Default) Means polarizability should be calculated.

NONEarestAtomThe 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.

ALLCenterThis Keywords means that all centers are considered for the distributed multipole expansion

6.33.4.2 Limitations

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

6.33.4.3 Input examples

First we have the bare minimum of input. This will work well for all systems.



  &MPPROP

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


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Next: 6.34 MRCI Up: 6. Programs Previous: 6.32 motra