General¶
Keywords of the General input block
| Keyword | Format | Description | Default |
|---|---|---|---|
CalcType |
string |
Defines the type of calculation. Available options: NONE, SCF, CASSCF, PLOT |
NONE |
Charge |
signed integer |
Defines the total charge of the system. | 0 |
Mult |
vector(integer) |
Defines the multiplicities of the calculated states. In CASSCF calculations one can specifiy multiple values. | 1 |
Basis |
string |
Defines the atomic orbital basis. See Basis Sets for available options. | |
AuxBasis |
string |
Defines the auxiliary atomic orbital basis. Write auto for automatic, otherwise see Basis Sets for available options. |
|
InputBasis |
string |
Provides the program with the name of the basis (or the file it is specified in, see below) of the input orbitals. This is only required if the input orbitals refer to a different basis set than is used in the current calculation. | |
Ints |
string |
Specifies the approximation used in calculating molecular integrals. Currently available: NoRI and RI. The latter uses the RI approximation (density fitting) wherever implemented. |
NoRI |
Name |
string |
Gives the calculation a specific name. All temporary files and those which remain on disk will be named accordingly. If the input-file ends with .inp the CALCNAME variable is set to inputfilename excluding the .inp |
|
PrintBasis |
bool |
If set to true the program will produce a file that contains the used basis (and auxiliary basis) in HUMMR and ORCA readable format. |
false |
PrintOrbComp |
bool |
If set to true the program will print the Mulliken and Loewdin population analysis of the used molecular orbitals. |
true |
OrcaJSONName (OrcaJSON) |
string |
The name of the .json file used if molecular orbitals are read in from the ORCA program package. |
|
ReadExternalH |
string, string |
First is HUMMR, ORCA or READABLE second is filename. | false |
OrbGuessName (OrbGuess) |
string |
The name of the file used if molecular orbitals are read in from a preceding HUMMR calculation | |
DoGeomOpt |
bool |
If set to true a geometry optimization is invoked. |
false |
OrbGuessRotation (GuessOrbRotation) |
int int double |
Rotates two guess orbitals (first and second input variable) by a preset angle (third input variable). Note, an angle of 90 degree corresponds to an exchange of the two orbitals. | |
NThreads (OMP_NUM_THREADS) |
integer |
Number of threads used by the program per MPI process. See Running in Parallel for more information. | |
PointChargeFilename |
string |
The name of the file that contains a list of pointcharges that will be included in the calculation, see Inclusion of Point Charges. | |
ExportJSON |
bool |
If set to true the program will produce a file named [yourfilename].orca.json that can be converted into an ORCA-readable .gbw file by the orca_2json program. |
true |