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General input module
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Non-equilibrium solvation
DALTON Reference Manual
General input module
General input to DALTON :
**DALTON INPUT
End of General input:
*END OF
General:
*MINIMIZE
Parallel calculations :
*PARALL
Geometry optimization:
*WALK
Integral evaluation, HERMIT
General
**INTEGRALS
directives
End of input:
*END OF
General:
**INTEGRALS
One-electron integrals:
*ONEINT
General:
*READIN
Integral sorting:
*SORINT
Construction of the supermatrix file:
*SUPINT
Two-electron integrals:
*TWOINT
MOLECULE
input style
General
MOLECULE
input
Cartesian geometry input
Z-matrix input
Using the basis set library
The basis sets supplied with
DALTON
Molecular wave functions, SIRIUS
General notes for the SIRIUS input reference manual
Main input groups in the **WAVE FUNCTIONS input module
**WAVE FUNCTIONS
*AUXILLIARY INPUT
*CI INPUT
*CI VECTOR
*CONFIGURATION INPUT
*HAMILTONIAN
*HF INPUT
*MP2 INPUT
*OPTIMIZATION
*ORBITAL INPUT
*POPULATION ANALYSIS
*PRINT LEVELS
*SOLVENT INPUT
*STEP CONTROL
*TRANSFORMATION
**MOLORB
input module
Molecular properties, ABACUS
Directives for evaluation of molecular properties
General:
**PROPERTIES
Calculation of Atomic Axial Tensors (AATs):
*AAT
Linear response calculation:
*ABALNR
Dipole moment and dipole gradient contributions:
*DIPCTL
End of input:
*END OF
Calculation of excitation energies:
*EXCITA
One-electron expectation values:
*EXPECT
Geometry analysis:
*GEOANA
Right-hand sides for response equations:
*GETSGY
Linear response calculation:
*LINRES
Nuclear contributions:
*NUCREP
One-electron integrals:
*ONEINT
Relaxation contribution to Hessian:
*RELAX
Reorthonormalization contributions:
*REORT
Response calculation:
*RESPON
Indirect nuclear spin-spin couplings:
*SPIN-S
Translational and rotational invariance:
*TROINV
Response equations for triplet operators:
*TRPRSP
Two-electron contributions:
*TWOEXP
Vibrational analysis:
*VIBANA
Molecular response functions, RESPONSE
General
**RESPONSE
directives
End of input:
*END OF
General:
**RESPONSE
Linear reponse calculation:
*LINEAR
Quadratic response calculation:
*QUADRA
Cubic response calculation:
*CUBIC
Spherical multipole moments:
*C6
Hyperfine Coupling Elements:
*ESR
Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997
