_SECTION_PARAMETERS_ |
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| &XAS T
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| controls the activation of core-level spectroscopy simulations
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
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METHOD |
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| METHOD TP_HH
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| Method to be used to calculate core-level excitation spectra
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| This optional keyword expects a keyword. Default value: NONE
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| valid keywords: NONE : No XAS is calculated
TP_HH : Transition potential halfhole
TP_FH : Transition potential fullhole
TP_VAL : Hole in homo for XES
TP_XHH : Transition potential excited halfhole
TP_XFH : Transition potential excited fullhole
DSCF : DSCF calculations for the first excited state
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| variants: XAS_METHOD |
XES_CORE |
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| XES_CORE 0.5
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| occupation of the core state in XES calculation by TP_VAL.The homo is emptied by the same amount
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| This optional keyword expects a real. Default value: 1.0000000000000000E+00
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DIPOLE_FORM |
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| DIPOLE_FORM string
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| Type of integral to get the oscillator strengths in the diipole approximation
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| This optional keyword expects a keyword. Default value: VELOCITY
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| valid keywords: LENGTH : Length form
VELOCITY : Velocity form
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| variants: DIP_FORM |
SCF_OPTIMIZER |
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| SCF_OPTIMIZER GENERAL
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| Optimization algorithm: diagonalization or OT
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| This optional keyword expects a keyword. Default value: GENERAL
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| valid keywords: DEFAULT : same as in std SCF
GENERAL : diagonalization
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MAXSTEP |
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| MAXSTEP 150
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| Max # of steps in the cls-scf for one excitation
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| This optional keyword expects an integer. Default value: 150
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CONVERGENCE |
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| CONVERGENCE 0.00005
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| Convergence criterion for the xas-scf
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| This optional keyword expects a real. Default value: 4.9999999999999998E-07
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| variants: CONV |
EPS_DIIS |
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| EPS_DIIS 0.5
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| treshold on the convergence to start using DIAG/DIIS for the cls-scfif default, the scf_control value is used
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| This optional keyword expects a real. Default value: -1.0000000000000000E+00
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MIXING |
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| MIXING 0.5
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| fraction of new density to be mixed in the xas-scf,if default, the scf_control value is used
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| This optional keyword expects a real. Default value: -1.0000000000000000E+00
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STATE_TYPE |
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| STATE_TYPE 1S
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| Type of the orbitas that are excited for the xas spectra calculation
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| This optional keyword expects a keyword. Default value: 1S
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| valid keywords: 1S : 1s orbitals
2S : 2s orbitals
2P : 2p orbitals
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| variants: TYPE |
STATE_SEARCH |
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| STATE_SEARCH 1
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| # of states where to look for the one to be excited
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| This optional keyword expects an integer. Default value: -1
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SMEAR |
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| SMEAR 0.5
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| smearing coefficient
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| This optional keyword expects a real. Default value: 0.0000000000000000E+00
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ATOMS_LU_BOUNDS |
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| ATOMS_LU_BOUNDS integer integer
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| The lower and upper index of the atoms to be excited
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| This optional keyword expects precisely 2 integers. Default value: 0 0
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| variants: AT_LU |
ATOMS_LIST |
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| ATOMS_LIST 1 2
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| Indexes of the atoms to be excitedThis keyword can be repeated several times(useful if you have to specify many indexes).
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| This optional keyword expects a list of integers, and may repeat |
| variants: AT_LIST |
ADDED_MOS |
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| ADDED_MOS {integer}
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| Number of additional MOS added spin up only
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| This optional keyword expects an integer. Default value: -1
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MAX_ITER_ADDED |
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| MAX_ITER_ADDED 100
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| maximum number of iteration in calculation of added orbitals
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| This optional keyword expects an integer. Default value: 2999
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EPS_ADDED |
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| EPS_ADDED 1.e-6
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| target accuracy incalculation of the added orbitals
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| This optional keyword expects a real. Default value: 1.0000000000000001E-05
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NGAUSS |
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| NGAUSS {integer}
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| Number of gto's for the expansion of the stoof the type given by STATE_TYPE
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| This optional keyword expects an integer. Default value: 3
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EMISSION |
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| EMISSION
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| Calculate also the emission spectrum
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
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RESTART |
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| RESTART
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| Restart the excited state if the restart file exists
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
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WFN_RESTART_FILE_NAME |
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| WFN_RESTART_FILE_NAME
| Root of the file names where to read the MOS fromwhich to restart the calculation of the core level excited states
| | This optional keyword expects a string | | variants: RESTART_FILE_NAME | |