|
IQmol: Bond length & angle information
|
|
2
|
77
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
139
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
131
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
859
|
March 24, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
74
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
83
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
739
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
92
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
162
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
96
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
106
|
March 11, 2024
|
|
COSMO + oc correction
|
|
3
|
102
|
March 9, 2024
|
|
OPA spectra calculation with VG approximation
|
|
3
|
95
|
March 7, 2024
|
|
Proton transfer in DNA
|
|
0
|
79
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
|
7
|
199
|
March 7, 2024
|
|
Constrained DFT - CI
|
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1
|
99
|
March 6, 2024
|
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How can I define BASIS2 for metal atoms?
|
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3
|
82
|
March 6, 2024
|
|
Dyson orbital of pyrazine
|
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6
|
136
|
March 5, 2024
|
|
Imaginary modes, CPCM
|
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6
|
150
|
March 4, 2024
|
|
SCF failed to converge in RAS-2SF
|
|
3
|
135
|
March 4, 2024
|
|
fc-CVS EOM-CCSD near-zero transition
|
|
8
|
136
|
March 4, 2024
|
|
Failed to restart to a variational PP job
|
|
7
|
150
|
February 29, 2024
|
|
Simple undergrad teaching tools
|
|
1
|
85
|
February 27, 2024
|
|
Running calculations with PyQChem
|
|
1
|
113
|
February 23, 2024
|
|
Excited state optimization and charge transfer stare
|
|
3
|
206
|
February 23, 2024
|
|
Error in TD-DFT optimization using STATE_FOLLOW
|
|
5
|
455
|
February 23, 2024
|
|
Unit of harmonic constant in atomic confining potentials method
|
|
2
|
75
|
February 20, 2024
|
|
RAS-2SF calculations for 3 fragments
|
|
0
|
77
|
February 19, 2024
|
|
Spin Flip TDDFT based on ROKS
|
|
2
|
107
|
February 13, 2024
|
|
Regarding change in spin densities derived from CDFT guess
|
|
1
|
83
|
February 6, 2024
|