GENERAL INFO

Title: Sample title
Program: Molcas 8.0 - service pack 1
Author: Test author
Formula: H 2 Fe 1 O 1
Calculation type: Geometry optimization
Method: CASSCF CASPT2

Atomic coordinates [Å] (optimized)

Atom x y z basis set
TYPE (primitive) / [contracted]

MOLECULAR INFO

Symmetry

Character Table for C1
Charge 1.000
Multiplicity 6

Integrals
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Two-Electron Repulsion integrals

Bond distances

Atom1 Atom2 Distance
Fe1 O2 1.703966

JOB |

CASSCF

Wave function specification
Number of closed shell electrons 30
Number of electrons in active shells 5
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 15
Number of active orbitals 5
Number of secondary orbitals 97
Spin quantum number 2.5
State symmetry 1
Total molecular charge 1.00

Orbital specifications

CI expansion specifications
Number of determinants 1
Number of root(s) required 1
CI roots used / Weights
1
1.00
Highest root included in the CI 1
Root passed to geometry opt. 1

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -1338.169862 0.00 0

Wave functions / Weights of the most important CSFs

Conf 11111 1

Natural Occupation numbers

Active orbitals

Symmetry 1 1
16a 1.000000
17a 1.000000
18a 1.000000
19a 1.000000
20a 1.000000

Electrostatic moments

Charge
1.000

Dipole moment [Debye]

1

Quadrupole moment [Debye**Ang]

1

Population analysis

LoProp Charges

Mulliken atomic charges

CASPT2

Wave function specification
Number of closed shell electrons 16
Number of electrons in active shells 5
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 8
Number of active orbitals 5
Number of secondary orbitals 97
Spin quantum number 2.5
State symmetry 1
Total molecular charge 1.00

Orbital specifications

Electrostatic moments

Charge
1.000

Dipole moment [Debye]

1

Quadrupole moment [Debye**Ang]

1

Population analysis

Mulliken atomic charges

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -1338.8630362784 0.00 0 0.86705

HZERO

Type Value
H(0): STANDARD IPEA

CASSCF

Wave function specification
Number of closed shell electrons 30
Number of electrons in active shells 5
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 15
Number of active orbitals 5
Number of secondary orbitals 97
Spin quantum number 2.5
State symmetry 1
Total molecular charge 1.00

Orbital specifications

CI expansion specifications
Number of determinants 1
Number of root(s) required 1
CI roots used / Weights
1
1.00
Highest root included in the CI 1
Root passed to geometry opt. 1

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -1338.169862 0.00 0

Wave functions / Weights of the most important CSFs

Conf 11111 1

Natural Occupation numbers

Active orbitals

Symmetry 1 1
16a 1.000000
17a 1.000000
18a 1.000000
19a 1.000000
20a 1.000000

Electrostatic moments

Charge
1.000

Dipole moment [Debye]

1

Quadrupole moment [Debye**Ang]

1

Population analysis

LoProp Charges

Mulliken atomic charges

CASPT2

Wave function specification
Number of closed shell electrons 16
Number of electrons in active shells 5
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 8
Number of active orbitals 5
Number of secondary orbitals 97
Spin quantum number 2.5
State symmetry 1
Total molecular charge 1.00

Orbital specifications

Electrostatic moments

Charge
1.000

Dipole moment [Debye]

1

Quadrupole moment [Debye**Ang]

1

Population analysis

Mulliken atomic charges

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -1338.8630361521 0.00 0 0.86705

HZERO

Type Value
H(0): STANDARD IPEA

Harmonic frequencies

IR spectrum / Vibrational frequencies

Selected frequency :

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