GENERAL INFO

Title: Sample title
Program: Molcas 8.0 - service pack 1
Author: Test author
Formula: C 3 H 4 O 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 0.000
Multiplicity 1

Integrals
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Cholesky decomposed two-electron repulsion integrals
- CD Threshold: 0.10E-03

Bond distances

Atom1 Atom2 Distance
O1 C4 1.219979
C2 C3 1.345178
C2 H8 1.093070
C2 H7 1.090771
C3 C4 1.475170
C3 H6 1.092184
C4 H5 1.120499

JOB |

CASSCF

Wave function specification
Number of closed shell electrons 20
Number of electrons in active shells 10
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 10
Number of secondary orbitals 156
Spin quantum number 0.0
State symmetry 1
Total molecular charge 0.00

Orbital specifications

CI expansion specifications
Number of determinants 31878
Number of root(s) required 5
CI roots used / Weights
1 2 3 4 5
0.200 0.200 0.200 0.200 0.200
Highest root included in the CI 5
Root passed to geometry opt. 5

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -190.983179 0.00 0
2 -190.826450 4.26 34397
3 -190.700363 7.70 62070
4 -190.695413 7.83 63156
5 -190.677310 8.32 67129

Wave functions / Weights of the most important CSFs

Conf 1111111111 Roots
1 2 3 4 5

Natural Occupation numbers

Active orbitals

Symmetry 1 Roots
1 2 3 4 5
11a 1.983776 1.981377 1.981585 1.984039 1.981379
12a 1.896653 1.916032 1.491971 0.990483 1.433574
13a 1.976073 1.969626 1.969665 1.968600 1.975426
14a 1.939824 1.988907 1.986524 1.679674 1.917729
15a 1.978939 1.001729 1.003696 1.981244 1.956245
16a 0.109193 1.002428 0.879271 1.108471 0.586716
17a 0.055100 0.091376 0.641322 0.222699 0.069894
18a 0.021797 0.017691 0.016655 0.019062 0.023847
19a 0.026105 0.026010 0.023879 0.033118 0.040443
20a 0.012541 0.004822 0.005431 0.012610 0.014746

Electrostatic moments

Charge
0.000

Dipole moment [Debye]

Roots
1 2 3 4 5

Quadrupole moment [Debye**Ang]

Roots
1 2 3 4 5

Population analysis

LoProp Charges

Mulliken atomic charges

CASPT2

Wave function specification
Number of closed shell electrons 12
Number of electrons in active shells 10
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 6
Number of active orbitals 10
Number of secondary orbitals 156
Spin quantum number 0.0
State symmetry 1
Total molecular charge 0.00

Orbital specifications

Electrostatic moments

Charge
0.000

Dipole moment [Debye]

Roots
1 2 3 4 5

Quadrupole moment [Debye**Ang]

Roots
1 2 3 4 5

Population analysis

Mulliken atomic charges

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -191.5380555886 0.00 0 0.86159
2 -191.4021340301 3.70 29831 0.85190
3 -191.2884625581 6.79 54779 0.83859
4 -191.2675316292 7.36 59373 0.84065
5 -191.2855708577 6.87 55414 0.82136

HZERO

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

Report data Creative Commons License
This HTML file Creative Commons License