|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
199
|
March 29, 2024
|
|
How to run DEA-CCSD calculations
|
|
5
|
133
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
88
|
March 28, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
84
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
147
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
140
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
874
|
March 24, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
78
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
89
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
750
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
97
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
170
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
100
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
113
|
March 11, 2024
|
|
COSMO + oc correction
|
|
3
|
106
|
March 9, 2024
|
|
OPA spectra calculation with VG approximation
|
|
3
|
99
|
March 7, 2024
|
|
Proton transfer in DNA
|
|
0
|
83
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
|
7
|
211
|
March 7, 2024
|
|
Constrained DFT - CI
|
|
1
|
102
|
March 6, 2024
|
|
How can I define BASIS2 for metal atoms?
|
|
3
|
86
|
March 6, 2024
|
|
Dyson orbital of pyrazine
|
|
6
|
145
|
March 5, 2024
|
|
Imaginary modes, CPCM
|
|
6
|
159
|
March 4, 2024
|
|
SCF failed to converge in RAS-2SF
|
|
3
|
141
|
March 4, 2024
|
|
fc-CVS EOM-CCSD near-zero transition
|
|
8
|
144
|
March 4, 2024
|
|
Failed to restart to a variational PP job
|
|
7
|
158
|
February 29, 2024
|
|
Simple undergrad teaching tools
|
|
1
|
93
|
February 27, 2024
|
|
Running calculations with PyQChem
|
|
1
|
117
|
February 23, 2024
|
|
Excited state optimization and charge transfer stare
|
|
3
|
216
|
February 23, 2024
|
|
Error in TD-DFT optimization using STATE_FOLLOW
|
|
5
|
463
|
February 23, 2024
|
|
Unit of harmonic constant in atomic confining potentials method
|
|
2
|
79
|
February 20, 2024
|