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Top Questions
12
votes
Increasing k-point grid to take DOS calculation
density-functional-theory
vasp
electronic-structure
solid-state-physics
siesta
asked May 25, 2021 at 10:00
mattermodeling.stackexchange.com
11
votes
CCSD and CISD size-consistency problem
quantum-chemistry
gaussian
coupled-cluster
configuration-interaction
asked Apr 11, 2021 at 8:01
mattermodeling.stackexchange.com
10
votes
Energy cut-off test meaning in atomic-like basis functions' DFT
density-functional-theory
convergence-test
siesta
plane-waves
asked Jun 13, 2021 at 9:34
mattermodeling.stackexchange.com
8
votes
Limits of periodic box from pdb
visualization-software
vmd
pdb
asked Mar 24, 2022 at 15:44
mattermodeling.stackexchange.com
7
votes
Frequency error in Gaussian CASSCF(10,10)
software
gaussian
casscf
multi-reference
asked Oct 27, 2021 at 6:58
mattermodeling.stackexchange.com
7
votes
Does QC convergence mode in Gaussian make a difference?
gaussian
convergence-test
asked Nov 17, 2021 at 8:51
mattermodeling.stackexchange.com
5
votes
Modify ORCA orbitals for CASSCF
software
orbitals
orca
casscf
multi-reference
asked Oct 26, 2021 at 7:11
mattermodeling.stackexchange.com
5
votes
How to modify Gaussian Z-matrix to adjust distances between monomers
gaussian
visualization-software
zmatrix
asked Jun 15, 2022 at 16:14
mattermodeling.stackexchange.com
Top Answers
No answers with score of 5 or more
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