Title: /US2(2+)/S=0 CAS(4,8)PT2_single_point_linear
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1941
Program: Molcas v8.0.14-09-21 -
Author: Bandeira, Nuno
Formula: S 2 U 1
Calculation type: Single point
Method: CASSCF CASPT2

Atomic coordinates [Å]

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

MOLECULAR INFO

Symmetry

Character Table for C1


Charge 2.000
Multiplicity 1

Integrals

Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Relativistic Douglas-Kroll-Hess integrals:
- Parametrization : EXP
- DKH order of Hamiltonian: 2
- DKH order of Properties : 0
- multipole moment operators
- electric potential operators
- contact operators
Atomic mean-field integrals
Two-Electron Repulsion integrals

Bond distances

Atom1 Atom2 Distance
U1 S2 2.193387
U1 S3 2.193387

JOB |

RASSCF

Wave function specification

Number of closed shell electrons 118
Number of electrons in active shells 4
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 59
Number of active orbitals 8
Number of secondary orbitals 78
Spin quantum number 0.0
State symmetry 1
Total molecular charge 2.00

Orbital specifications

Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 59
Active orbitals 8
RAS1 orbitals 0
RAS2 orbitals 8
RAS3 orbitals 0
Secondary orbitals 78
Deleted orbitals 0
Number of basis functions 145

CI expansion specifications

Number of determinants 406
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 -28746.365034 0.00 0

Wave functions / Weights of the most important CSFs

Conf 11111111 1

Natural Occupation numbers

Active orbitals

Symmetry 1 1
60a 1.919223
61a 1.998599
62a 0.039315
63a 0.039314
64a 0.000034
65a 0.001064
66a 0.001224
67a 0.001227

Electrostatic moments

Charge

2.000

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 20
Number of electrons in active shells 4
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 10
Number of active orbitals 8
Number of secondary orbitals 78
Spin quantum number 0.0
State symmetry 1
Total molecular charge 2.00

Orbital specifications

Symmetry species 1
a
Frozen orbitals 49
Inactive orbitals 10
Active orbitals 8
Secondary orbitals 78
Deleted orbitals 0
Number of basis functions 145

Electrostatic moments

Charge

2.000

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 -28747.1009855799 0.00 0 0.73582

HZERO

Type Value
H(0): STANDARD IPEA
Imaginary level shift: 0.10000000

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