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Mismatch between the polarizability tensors calculated using an energy based scheme (Gaussian 16) and using dalton.

#102 · created Apr 21, 2025 by Anoop Ajaya Kumar Nair
updated Apr 21, 2025
CCSD(T) geometry optimization with cartesian orbitals

#101 · created Mar 13, 2025 by lee-maximee
updated Mar 13, 2025
Internal coordinates number

#100 · created Dec 13, 2024 by Gleb Turlakov
updated Dec 13, 2024
Geometry optimization in the first excited state

#99 · created Dec 10, 2024 by NeXis04
- 3
updated Dec 11, 2024
Auxiliary basis set

#96 · created Nov 26, 2024 by Gleb Turlakov
- 1
updated Dec 05, 2024
Dalton 2.0

#94 · created Nov 04, 2024 by Francisco José Pastor Rodríguez
- 2
updated Nov 12, 2024
Dalton prints twice the electron density to .cube files

#91 · created Oct 07, 2024 by Sergey Pushkarev
- 1
updated Oct 08, 2024
CASSCF calculation using ghost atom

#85 · created May 15, 2024 by Meliodus Sama
updated May 15, 2024
Where is the C6 dispersion coefficent printed?

#84 · created May 02, 2024 by szgoger
updated May 02, 2024
Can I calculate imaginary frequency electric dipole-magnetic dipole polarizability?

#83 · created Apr 15, 2024 by szgoger
updated Apr 15, 2024
2PDM from CCSD(T) calculation

#76 · created Oct 24, 2023 by Prasanta Bandyopadhyay
updated Oct 24, 2023