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fc-CVS EOM-CCSD near-zero transition
|
|
8
|
1083
|
March 4, 2024
|
|
Failed to restart to a variational PP job
|
|
7
|
867
|
February 29, 2024
|
|
Simple undergrad teaching tools
|
|
1
|
561
|
February 27, 2024
|
|
Running calculations with PyQChem
|
|
1
|
742
|
February 23, 2024
|
|
Excited state optimization and charge transfer stare
|
|
3
|
1289
|
February 23, 2024
|
|
Error in TD-DFT optimization using STATE_FOLLOW
|
|
5
|
1292
|
February 23, 2024
|
|
Unit of harmonic constant in atomic confining potentials method
|
|
2
|
542
|
February 20, 2024
|
|
RAS-2SF calculations for 3 fragments
|
|
0
|
640
|
February 19, 2024
|
|
Spin Flip TDDFT based on ROKS
|
|
2
|
720
|
February 13, 2024
|
|
Regarding change in spin densities derived from CDFT guess
|
|
1
|
485
|
February 6, 2024
|
|
TDDFT S0/T MECP optimization
|
|
3
|
605
|
February 6, 2024
|
|
Generate .fchk file after the completion of job
|
|
1
|
529
|
January 31, 2024
|
|
Using Qchem files with Gaussian
|
|
3
|
906
|
January 31, 2024
|
|
Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
|
|
11
|
2667
|
January 27, 2024
|
|
Identify type of interactions from NCI plots
|
|
1
|
594
|
January 25, 2024
|
|
Why Q-chem does not consider FOLLOW_OVERLAP setting
|
|
1
|
564
|
January 21, 2024
|
|
TDDFT Optimization using M06-2X
|
|
4
|
2705
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
|
|
1
|
748
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
|
|
10
|
1075
|
January 19, 2024
|
|
Charge/Spin combination error CDFT-CI
|
|
3
|
700
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
|
|
9
|
783
|
January 12, 2024
|
|
Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
|
|
5
|
1153
|
January 10, 2024
|
|
Slurm Module Instalation
|
|
1
|
673
|
January 10, 2024
|
|
Latest IQmol from GitHub refuses to compile
|
|
5
|
1633
|
January 6, 2024
|
|
Anharmonic freq
|
|
5
|
754
|
January 5, 2024
|
|
MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
|
|
14
|
1339
|
January 5, 2024
|
|
FODFT run failure
|
|
2
|
642
|
December 22, 2023
|
|
Optimise in the prescence of an electric field
|
|
2
|
850
|
December 22, 2023
|
|
QC_MD VIBRATIONAL spectra
|
|
1
|
678
|
December 21, 2023
|
|
Dimer system optimization
|
|
1
|
671
|
December 20, 2023
|