MOLCAS manual:
Next:
8.1 alaska
Up:
IV. User's Guide
Previous:
7.3 General input structure. EMIL
8. Programs
Subsections
8.1
alaska
8.1.1 Analytic gradients
8.1.2 Description
8.1.3 Numerical gradients
8.1.4 Dependencies
8.1.5 Files
8.1.5.1 Input files
8.1.5.2 Output files
8.1.6 Input
8.2
averd
8.2.1 Description
8.2.2 Dependencies
8.2.3 Files
8.2.3.1 Input files
8.2.3.2 Output files
8.2.4 Input
8.2.4.1 Input example
8.3
caspt2
8.3.1 Dependencies
8.3.2 Files
8.3.2.1 Input files
8.3.2.2 Output files
8.3.3 Input
8.3.3.1 Keywords
8.3.3.2 Input example
8.4
casvb
8.4.1 Dependencies
8.4.2 Files
8.4.2.1 Input files
8.4.2.2 Output files
8.4.3 Input
8.4.3.1 Keywords
8.4.3.2 Input example
8.4.3.3 Viewing and plotting VB orbitals
8.5
ccsdt
8.5.1 Dependencies
8.5.2 Files
8.5.2.1 Input files
8.5.2.2 Output files
8.5.3 Input
8.5.4 How to run closed shell calculations using ROHF CC codes
8.6
chcc
8.6.1 Dependencies
8.6.2 Files
8.6.2.1 Input files
8.6.2.2 Output files
8.6.3 Input
8.7
cht3
8.7.1 Dependencies
8.7.2 Files
8.7.2.1 Input files
8.7.2.2 Intermediate files
8.7.2.3 Output files
8.7.3 Input
8.8
cmocorr
8.8.1 Description
8.8.2 Dependencies
8.8.3 Files
8.8.3.1 Input files
8.8.3.2 Output files
8.8.4 Input
8.8.4.1 Input examples
8.9
cpf
8.9.0.1 Orbital subspaces
8.9.1 Dependencies
8.9.2 Files
8.9.2.1 Input files
8.9.2.2 Output files
8.9.3 Input
8.9.4
CPF
8.9.4.1 Optional keywords
8.9.4.2 Input example
8.10
dimerpert
8.11
dynamix
8.11.1 Dependencies
8.11.2 Files
8.11.2.1 Input files
8.11.2.2 Output files
8.11.3 Input
8.11.3.1 General keywords
8.11.3.2 Input examples
8.11.4 Dynamixtools
8.12
embq
8.12.1 Description
8.12.2 Files
8.12.2.1 Input files
8.12.2.2 Intermediate files
8.12.2.3 Output files
8.12.3 Input
8.12.3.1 Compulsory keywords
8.12.3.2 Optional keywords
8.12.3.3 Limitations
8.12.3.4 Input example
8.13
espf (+ QM/MM interface)
8.13.1 Description
8.13.2 ESPF and QM/MM
8.13.2.0.1 Using
MOLCAS
together with Tinker.
8.13.2.0.2 Using
MOLCAS
together with Gromacs.
8.13.2.0.3 The QM/MM method.
8.13.2.0.4 Link atoms.
8.13.2.0.5 Geometry optimization – microiterations.
8.13.3 Dependencies
8.13.4 Files
8.13.4.1 Intermediate files
8.13.4.2 Output files
8.13.5 Input
8.13.6 Examples
8.13.6.1 ESPF example
8.13.6.2
MOLCAS
/Tinker example
8.13.6.3
MOLCAS
/Gromacs example
8.14
expbas
8.14.1 Dependencies
8.14.2 Files
8.14.2.1 Input files
8.14.2.2 Output files
8.14.3 Input
8.14.3.1 Input example
8.14.3.2 Optional general keywords
8.15
falcon
8.15.1 Description
8.15.2 Input
8.15.2.1 Keywords
8.15.2.2 Input examples
8.16
ffpt
8.16.1 Dependencies
8.16.2 Files
8.16.2.1 Input files
8.16.2.2 Output files
8.16.3 Input
8.16.3.1 General keywords
8.16.3.2 Input example
8.17
gateway
8.17.1 Input
8.17.1.1 General keywords
8.17.1.2 Molecular structure: coordinates, symmetry and basis sets
8.17.1.2.1 Native input
8.17.1.2.2 Z-matrix and XYZ input
8.17.1.2.3 Advanced XYZ input
8.17.1.3 Constraints
8.17.1.4 Explicit auxiliary basis sets
8.17.1.5 Reaction field calculations
8.17.1.5.1 The Kirkwood Model
8.17.1.5.2 The Polarizable Continuum Model, PCM
8.17.1.5.3 Input for the Kirkwood and PCM models
8.17.1.6 Keywords associated to one-electron integrals
8.17.1.7 Keywords associated with nuclear charge distribution models
8.17.1.8 The Saddle method for transition state optimization
8.17.1.9 Geometry optimization using constrained internal coordinates
8.17.1.10 QM/MM calculations with
MOLCAS
/Gromacs
8.18
genano
8.18.1 Dependencies
8.18.2 Files
8.18.2.1 Input files
8.18.2.2 Output files
8.18.3 Input
8.19
geo
8.19.1 Description
8.19.1.1 Creating the z-matrix
8.19.2 Dependencies
8.19.3 Files
8.19.3.1 Input files
8.19.3.2 Geo communication files
8.19.4 input
8.20
GRID_IT
8.20.1 Description
8.20.2 Dependencies
8.20.3 Files
8.20.3.1 Input files
8.20.3.2 Output files
8.20.4 Input
8.20.4.1 Optional general keywords
8.20.4.2 Input example
8.21
guessorb
8.21.1 Description
8.21.2 Dependencies
8.21.3 Files
8.21.3.1 Input files
8.21.3.2 Output files
8.21.4 Input
8.21.4.1 Keywords
8.21.4.2 Input examples
8.22
Guga
8.22.1 Dependencies
8.22.2 Files
8.22.2.1 Input files
8.22.2.2 Output files
8.22.3 Input
8.22.3.1 Keywords.
8.22.3.2 Input example
8.23
GUGACI
8.23.0.1 Orbital subspaces
8.23.1 Dependencies
8.23.2 Files
8.23.2.1 Input files
8.23.2.2 Output files
8.23.2.3 Local files
8.23.3 Input
8.23.3.1 Keywords
8.23.3.2 Input example
8.24
GUGADRT
8.24.1 Dependencies
8.24.2 Files
8.24.2.1 Input files
8.24.2.2 Output files
8.24.3 Input
8.24.3.1 Keywords.
8.24.3.2 Input example
8.25
localisation
8.25.1 Description
8.25.2 Dependencies
8.25.3 Files
8.25.3.1 Input files
8.25.3.2 Output files
8.25.4 Input
8.25.4.1 Optional general keywords
8.25.4.2 Limitations
8.25.4.3 Input examples
8.26
LoProp
8.26.1 Dependencies
8.26.2 Files
8.26.2.1 Input files
8.26.2.2 Output files
8.26.3 Input
8.26.3.1 Keywords
8.26.3.2 Input example
8.27
mbpt2
8.27.1 Description
8.27.2 Dependencies
8.27.3 Files
8.27.3.1 Input files
8.27.3.2 Output files
8.27.4 Input
8.27.4.1 Optional keywords
8.27.4.2 Optional keywords specific to Cholesky calculations
8.27.4.3 Limitations
8.27.4.4 Input example
8.28
mckinley
(a.k.a.
denali
)
8.28.1 Description
8.28.2 Dependencies
8.28.3 Files
8.28.3.1 Input files
8.28.3.2 Output files
8.28.4 Input
8.29
mclr
8.29.1 Dependencies
8.29.2 Files
8.29.2.1 Input files
8.29.2.2 Output files
8.29.2.3 Scratch files
8.29.3 Input
8.29.3.1 Optional keywords
8.29.3.2 Input example
8.30
MCPDFT
8.30.1 Dependencies
8.30.2 Files
8.30.2.1 Input files
8.30.2.2 Output files
8.30.3 Input
8.30.3.1 Input example
8.31
mknemo
8.31.1 Description
8.31.2 Files
8.31.2.1 Standard input
8.31.2.2 Input files
8.31.2.3 Output files
8.31.3 Dependencies
8.32
motra
8.32.1 Dependencies
8.32.2 Files
8.32.2.1 Input files
8.32.2.2 Output files
8.32.3 Input
8.32.3.1 Compulsory keywords
8.32.3.2 Optional keywords
8.32.3.3 Input example
8.33
mpprop
8.33.1 Description
8.33.2 Dependencies
8.33.3 Files
8.33.3.1 Input files
8.33.3.2 Output files
8.33.4 Input
8.33.4.1 Optional general keywords
8.33.4.2 Limitations
8.33.4.3 Input examples
8.34
MRCI
8.34.0.1 Orbital subspaces
8.34.1 Dependencies
8.34.2 Files
8.34.2.1 Input files
8.34.2.2 Output files
8.34.3 Input
8.34.3.1 Keywords
8.34.3.2 Input example
8.35
Mula
8.35.1 Dependencies
8.35.2 Files
8.35.2.1 Input files
8.35.2.2 Output files
8.35.3 Input
8.35.3.1 Keywords
8.35.3.2 Input example
8.36
nemo
8.36.1 Description
8.36.2 Dependencies
8.36.3 Files
8.36.3.1 Input files
8.36.3.2 Columns in the ATOMPAR file
8.36.3.3 Output files
8.36.4 Input
8.36.4.1 Optional general keywords
8.36.4.2 Optional RETY paramters
8.36.4.3 Optional NEMO paramters
8.36.4.4 Optional FITPar specific keywords
8.36.4.5 Optional WEIGht paramters
8.36.4.6 Optional ERROr paramters
8.36.4.7 Optional DIMEr specific keywords
8.36.4.8 Optional POTSurf specific keywords
8.36.4.9 Optional TRANslation paramters
8.36.4.10 Optional SIMPar specific keywords
8.36.4.11 Limitations
8.37
numerical_gradient
8.37.1 Dependencies
8.37.2 Files
8.38
poly_aniso
8.38.0.1 Input files
8.38.0.2 Output files
8.38.1 Input
8.38.1.1 Mandatory keywords defining the calculation
8.38.1.2 Optional general keywords to control the input
8.39
qmstat
8.39.1 Description
8.39.2 Dependencies
8.39.3 Files
8.39.3.1 Input files
8.39.3.2 Output files
8.39.4 Input
8.39.4.1 Input example
8.40
quater
8.40.1 Dependencies
8.40.2 Files
8.40.2.1 Input files
8.40.3 Input
8.40.3.1 Keywords
8.40.3.2 Input example
8.41
rasscf
8.41.1 GASSCF method
8.41.2 MC-PDFT method
8.41.2.1 RASSCF output orbitals
8.41.3 Dependencies
8.41.4 Files
8.41.4.1 Input files
8.41.4.2 Output files
8.41.5 Input
8.41.5.1 Optional keywords
8.41.5.2 Input example
8.42
rassi
8.42.1 Dependencies
8.42.2 Files
8.42.2.1 Input files
8.42.2.2 Output files
8.42.3 Input
8.42.3.1 Keywords
8.42.3.2 Input example
8.43
rpa
8.44
scf
8.44.1 Description
8.44.2 Dependencies
8.44.3 Files
8.44.3.1 Input files
8.44.3.2 Output files
8.44.4 Input
8.44.4.1 Basic general keywords
8.44.4.2 Advanced general keywords
8.44.4.2.1 DFT functionals:
8.44.4.3 Keywords for direct calculations
8.44.4.4 Limitations
8.44.4.5 Input examples
8.45
seward
8.45.1 Analytic integration
8.45.1.1 Description
8.45.1.2 Dependencies
8.45.1.3 Files
8.45.1.3.1 Input Files
8.45.1.3.2 Output files
8.45.1.4 Input
8.45.1.4.1 General keywords
8.45.1.4.2 Keywords associated to one-electron integrals
8.45.1.4.3 Additional keywords for property calculations
8.45.1.4.4 Keywords for two-electron integrals
8.45.1.4.5 Keywords associated to electron-molecule scattering calculations within the framework of the
R
-matrix method
8.45.1.4.6 The basis set label and the all electron basis set library
8.45.2 Numerical integration
8.45.2.1 Description
8.45.2.2 Input
8.45.3 Relativistic operators
8.45.3.1 Using the Douglas–Kroll–Hess Hamiltonian
8.45.3.2 Douglas–Kroll–Hess transformed properties
8.45.3.3 Using the X2C/Barysz–Sadlej–Snijders Hamiltonian
8.45.3.4 Local approximation to relativistic decoupling
8.46
single_aniso
8.46.1 Dependencies
8.46.2 Files
8.46.2.1 Input files
8.46.2.2 Restart files & options
8.46.2.3 Output files
8.46.3 Input
8.46.3.1 Optional general keywords to control the input
8.46.3.2 An input example
8.47
SlapAf
8.47.1 Description
8.47.2 Dependencies
8.47.3 Files
8.47.3.1 Input files
8.47.3.2 Output files
8.47.4 Input
8.47.4.1 Definition of internal coordinates or constraints
8.48
surfacehop
8.48.0.1 Output files
8.48.1 Input
8.48.1.1 General keywords
8.48.1.2 Input examples
8.49
vibrot
8.49.1 Dependencies
8.49.2 Files
8.49.2.1 Input files
8.49.2.2 Output files
8.49.3 Input
8.49.3.1 Keywords
8.49.3.2 Input example
8.50
wfa
8.50.1 Installation
8.50.2 Dependencies
8.50.3 Files
8.50.3.1 Input files
8.50.3.2 Output files
8.50.4 Input
8.50.4.1 Keywords
8.50.4.2 Input example
8.50.5 Output
8.50.5.1 State/difference density matrix analysis (
SCF
/
RASSCF
/
RASSI
)
8.50.5.2 Transition density matrix analysis (
RASSI
)
8.51 The Basis Set Libraries
8.51.0.1 Dummy atoms
8.51.0.2 The All Electron Basis Set Library
8.51.0.2.1 Small ANO basis sets — ANO-S
8.51.0.2.2 Large ANO basis sets — ANO-L
8.51.0.2.3 Relativistic ANO basis sets — ANO-RCC
8.51.0.2.4 Polarized basis sets
8.51.0.3 Structure of the all electron basis set library
8.51.0.4 The ECP Library
8.51.0.4.1 Core AIMP's
8.51.0.5 Structure of the ECP libraries
Next:
8.1 alaska
Up:
IV. User's Guide
Previous:
7.3 General input structure. EMIL
