|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
1070
|
March 29, 2024
|
|
IQmol: Bond length & angle information
|
|
2
|
644
|
March 28, 2024
|
|
Errors with Hirshfeld analysis
|
|
10
|
1566
|
March 26, 2024
|
|
Overtones and Combination tones
|
|
4
|
920
|
March 26, 2024
|
|
T1 Diagnostic for Coupled-Cluster method
|
|
6
|
3956
|
March 24, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376
|
|
4
|
945
|
March 23, 2024
|
|
Gibbs energy calculation
|
|
9
|
2908
|
March 21, 2024
|
|
CCMAN2 Alpha in .fchk file
|
|
0
|
693
|
March 19, 2024
|
|
Unfamiliar error in serial run
|
|
13
|
1256
|
March 18, 2024
|
|
Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
|
|
3
|
665
|
March 15, 2024
|
|
Tozer's Lambda diagnostic for CT states
|
|
3
|
870
|
March 11, 2024
|
|
COSMO + oc correction
|
|
3
|
590
|
March 9, 2024
|
|
OPA spectra calculation with VG approximation
|
|
3
|
537
|
March 7, 2024
|
|
Proton transfer in DNA
|
|
0
|
513
|
March 7, 2024
|
|
Does Q-Chem support the SDD basis set
|
|
7
|
3096
|
March 7, 2024
|
|
Constrained DFT - CI
|
|
1
|
481
|
March 6, 2024
|
|
Imaginary modes, CPCM
|
|
6
|
1220
|
March 4, 2024
|
|
SCF failed to converge in RAS-2SF
|
|
3
|
714
|
March 4, 2024
|
|
fc-CVS EOM-CCSD near-zero transition
|
|
8
|
1088
|
March 4, 2024
|
|
Failed to restart to a variational PP job
|
|
7
|
876
|
February 29, 2024
|
|
Simple undergrad teaching tools
|
|
1
|
563
|
February 27, 2024
|
|
Excited state optimization and charge transfer stare
|
|
3
|
1293
|
February 23, 2024
|
|
Error in TD-DFT optimization using STATE_FOLLOW
|
|
5
|
1297
|
February 23, 2024
|
|
Unit of harmonic constant in atomic confining potentials method
|
|
2
|
544
|
February 20, 2024
|
|
RAS-2SF calculations for 3 fragments
|
|
0
|
643
|
February 19, 2024
|
|
Spin Flip TDDFT based on ROKS
|
|
2
|
724
|
February 13, 2024
|
|
Regarding change in spin densities derived from CDFT guess
|
|
1
|
488
|
February 6, 2024
|
|
TDDFT S0/T MECP optimization
|
|
3
|
607
|
February 6, 2024
|
|
Generate .fchk file after the completion of job
|
|
1
|
530
|
January 31, 2024
|
|
Using Qchem files with Gaussian
|
|
3
|
910
|
January 31, 2024
|