8.12.2.2 Intermediate filesAll the intermediate files are created, used and removed automatically.
8.12.2.3 Output filesIn all output files coordinates are given in Ångstroms and the values of charges – in atomic units.
Description of the input to EMBQ is below. 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 EMBQ program section of the MOLCAS input is bracketed by
a preceding dummy namelist reference

Keyword  Meaning 
ELMOment  Keyword, followed by a single integer, which specifies the largest electric multipole to be eliminated. A nonnegative integer has to be supplied as argument. Default value is 0. 
UCVEctors  Specifies parameters of the crystal cell (in Å).
Three lines, containing three real numbers each, have to be supplied:
1^{st} line – components of the cell vector ; 2^{nd} line – components of the cell vector ; 3^{rd} line – components of the cell vector . 
UCV1  Keyword, followed by three real numbers. Specifies components of the crystallographic cell vector (in Å). Can be used as an alternative to keyword UCVEctors. Should be used together with keywords UCV2 and UCV3. There is no default value. 
UCV2  Keyword, followed by three real numbers. Specifies components of the crystallographic cell vector (in Å). Can be used as an alternative to keyword UCVEctors. Should be used together with keywords UCV1 and UCV3. There is no default value. 
UCV3  Keyword, followed by three real numbers. Specifies components of the crystallographic cell vector (in Å). Can be used as an alternative to keyword UCVEctors. Should be used together with keywords UCV1 and UCV2. There is no default value. 
UCAToms  Keyword, followed by a single integer equal to the number of atoms in the lattice cell and a list of the corresponding coordinates (in Å) and ionic charges (in atomic units). 
Keyword  Meaning  
TETRahedra  Keyword, followed by a single line containing eight integers equal to either 0 or 1.
Specifies which tetrahedra are used to complement the crystal cell with EMBQ charges.
Each integer correspond to a single tetrahedron associated with a single corner of the crystal cell.
The tetrahedron is used if the corresponding parameter equals to 1 and not used if it equals to 0.
Default: use all eight tetrahedra.
Orientation of the tetrahedra are determined by their axes, which are either parallel (+) or antiparallel (–) to the cell vectors
, , as shown in the table below.
 
SHIFt  Keyword, followed by a single real number. Specifies the shift (in fractional coordinates) of the tetrahedra from the cell corners outwards. Default value is zero.  
NANOcluster  Keyword followed by two input lines.
The first line contains a single integer number (n) which specifies the shape of a nanocluster generated using the modified cells. Possible values of n:
1 – to generate a cubic nanocluster 2 – to generate a block nanocluster 3 – to generate a spherical nanocluster. The size of the nanocluster is defined in the following line. The number of input parameters depends on the shape of the nanocluster. For a cube, provide one integer k to generate a nanocluster of (2k+1)^{3} unit cells. For a block, provide six integers k_{1}, k_{2}, m_{1}, m_{2}, n_{1}, n_{2} to generate a nanocluster of
(k_{2}  k_{1} + 1) x ( m_{2}  m_{1} + 1) x (n_{2}  n_{1} + 1)
unit cells. For a sphere, provide one real number to generate a nanocluster of radius R (in Å). This keyword can be used instead of keywords NCCube, NCBLock, and NCSPhere. Note that only one nanocluster will be generated. Default: the nanocluster is not generated.  
NCCUbe  Keyword, followed by a single integer number k.
Specifies the shape and size of the nanocluster constructed from the modified unit cells.
The nanocluster is generated as a block of
(2k+1) x (2k+1) x (2k+1)
cells along the lattice vectors , , and , respectively. Default: the nanocluster is not generated.  
NCBLock  Keyword followed by six integers: k_{1} k_{2} m_{1} m_{2} n_{1} n_{2}.
Specifies the shape and size of the nanocluster constructed from the modified unit cells.
The nanocluster is generated as a block of
(k_{2}k_{1}+1) x (m_{2}m_{1}+1) x (n_{2}n_{1}+1)
cells along the lattice vectors , , and , respectively. Default: the nanocluster is not generated.  
NCSPhere  Keyword followed by a single real number. Specifies the shape and radius (in Å) of the nanocluster constructed from the modified unit cells. Default: the nanocluster is not generated.  
Keyword, followed by a single integer number.
Specifies the general print level:
0 – minimal print out; 1 – intermediate print out; 2 – full print out. Default: use the global MOLCASprint level.  
CALCulate  Keyword, followed by a single integer number.
Requests calculation of the electrostatic potential and field at all centres of the nanocluster.
Possible values are:
0 – calculate neither the potential nor components of the field vector (default); 1 – calculate the potential only; 2 – calculate the potential and components of the field vector.  
QMCLuster  Keyword, followed by a single integer equal to the number of atoms in the QM cluster and a list of the corresponding Cartesian coordinates (in Å). Specifies geometrical structure of the QM cluster. Default: number of the QM cluster atoms is zero. 