|
Potential energy scan with vertical excitations
|
|
1
|
885
|
April 9, 2024
|
|
XDM fails with user defined basis set in $basis
|
|
7
|
1551
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
693
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
1373
|
April 5, 2024
|
|
Error in RAS-3SF
|
|
0
|
821
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
738
|
April 3, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
913
|
April 2, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
980
|
March 30, 2024
|
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
1474
|
March 29, 2024
|
|
How to run DEA-CCSD calculations
|
|
5
|
1281
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
1351
|
March 28, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
902
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
2528
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
1266
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
5440
|
March 24, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
990
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
1221
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
3798
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
964
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
1780
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
908
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
1274
|
March 11, 2024
|
|
COSMO + oc correction
|
|
3
|
830
|
March 9, 2024
|
|
OPA spectra calculation with VG approximation
|
|
3
|
748
|
March 7, 2024
|
|
Proton transfer in DNA
|
|
0
|
656
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
|
7
|
4624
|
March 7, 2024
|
|
Constrained DFT - CI
|
|
1
|
636
|
March 6, 2024
|
|
How can I define BASIS2 for metal atoms?
|
|
3
|
1187
|
March 6, 2024
|
|
Dyson orbital of pyrazine
|
|
6
|
1498
|
March 5, 2024
|
|
Imaginary modes, CPCM
|
|
6
|
1689
|
March 4, 2024
|