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General input module
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DALTON Release 2 Program
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R12 methods
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DALTON Reference Manual
Subsections
General input module
General input to DALTON :
**DALTON
General:
*OPTIMIZE
Parallel calculations :
*PARALLEL
Geometry optimization:
*WALK
Numerical differentiation :
**NMDDRV
Vibrational averaging of molecular properties:
*PROPAV
Vibrational analysis:
*VIBANA
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 using
TWOINT
:
*TWOINT
Two-electron integrals using
ERI
:
*ER2INT
MOLECULE
input style
General
MOLECULE
input
Cartesian geometry input
Z-matrix input
Using basis set libraries
Auxiliary basis sets
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
*AUXILIARY INPUT
*CI INPUT
*CI VECTOR
*CONFIGURATION INPUT
*DFT INPUT
DFT functionals
Generic functionals
Combined functionals
*HAMILTONIAN
*MP2 INPUT
*NEVPT2 INPUT
*OPTIMIZATION
*ORBITAL INPUT
*POPULATION ANALYSIS
*PRINT LEVELS
*SCF INPUT
*SOLVENT
*STEP CONTROL
*TRANSFORMATION
**MOLORB input module
HF, SOPPA, and MCSCF molecular properties, ABACUS
Directives for evaluation of HF, SOPPA, and MCSCF 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
Second-order polarization propagator approximation:
*SOPPA
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
Linear and non-linear response functions, RESPONSE
Directives for evaluation of molecular response functions
General:
**RESPONSE
Linear response calculation:
*LINEAR
Linear response excitation energies calculation:
*LINEAR with .SINGLE RESIDUE
Quadratic response calculation:
*QUADRA
Quadratic response calculation of second order transition moments:
*QUADRA with .SINGLE RESIDUE
Quadratic response calculation of transition moments between excited states:
*QUADRA with .DOUBLE RESIDUE
Cubic response calculation:
*CUBIC
Cubic response calculation of third-order transition moments:
*CUBIC with .SINGLE RESIDUE
Cubic response calculation of second order moments between excited states and excited state polarizabilities:
*CUBIC with .DOUBLE RESIDUE
Module for C6, C8, C10 coefficients and more
*C6
Electron Spin Resonance:
*ESR
Hyperfine coupling
Zero-field splitting:
.ZFS
Electronic g-tensors:
.G-TENSOR
Coupled-cluster calculations, CC
General input for CC:
*CC INPUT
Ground state first-order properties:
*CCFOP
Linear response functions:
*CCLR
Quadratic response functions:
*CCQR
Cubic response functions:
*CCCR
Calculation of excitation energies:
*CCEXCI
Ground state-excited state transition moments:
*CCLRSD
Ground state-excited state two-photon transition moments:
*CCTPA
Ground state-excited state three-photon transition moments:
*CCTM
Magnetic circular dichroism:
*CCMCD
Transition moments between two excited states:
*CCQR2R
Excited-state first-order properties:
*CCEXGR
Excited state linear response functions and two-photon transition moments between two excited states:
*CCEXLR
Numerical Gradients
*CCGR
R12 methods:
*R12
Dalton Manual - Release 1.2.1
