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Imaginary modes, CPCM
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|
6
|
168
|
March 4, 2024
|
|
SCF failed to converge in RAS-2SF
|
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3
|
158
|
March 4, 2024
|
|
fc-CVS EOM-CCSD near-zero transition
|
|
8
|
158
|
March 4, 2024
|
|
Failed to restart to a variational PP job
|
|
7
|
171
|
February 29, 2024
|
|
Simple undergrad teaching tools
|
|
1
|
104
|
February 27, 2024
|
|
Running calculations with PyQChem
|
|
1
|
124
|
February 23, 2024
|
|
Excited state optimization and charge transfer stare
|
|
3
|
239
|
February 23, 2024
|
|
Error in TD-DFT optimization using STATE_FOLLOW
|
|
5
|
485
|
February 23, 2024
|
|
Unit of harmonic constant in atomic confining potentials method
|
|
2
|
86
|
February 20, 2024
|
|
RAS-2SF calculations for 3 fragments
|
|
0
|
92
|
February 19, 2024
|
|
Spin Flip TDDFT based on ROKS
|
|
2
|
120
|
February 13, 2024
|
|
Regarding change in spin densities derived from CDFT guess
|
|
1
|
90
|
February 6, 2024
|
|
TDDFT S0/T MECP optimization
|
|
3
|
124
|
February 6, 2024
|
|
Generate .fchk file after the completion of job
|
|
1
|
104
|
January 31, 2024
|
|
Using Qchem files with Gaussian
|
|
3
|
160
|
January 31, 2024
|
|
Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
|
|
11
|
383
|
January 27, 2024
|
|
Identify type of interactions from NCI plots
|
|
1
|
106
|
January 25, 2024
|
|
Why Q-chem does not consider FOLLOW_OVERLAP setting
|
|
1
|
130
|
January 21, 2024
|
|
TDDFT Optimization using M06-2X
|
|
4
|
221
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
|
|
1
|
223
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
|
|
10
|
155
|
January 19, 2024
|
|
Charge/Spin combination error CDFT-CI
|
|
3
|
191
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
|
|
9
|
171
|
January 12, 2024
|
|
Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
|
|
5
|
235
|
January 10, 2024
|
|
Slurm Module Instalation
|
|
1
|
121
|
January 10, 2024
|
|
Latest IQmol from GitHub refuses to compile
|
|
5
|
220
|
January 6, 2024
|
|
Anharmonic freq
|
|
5
|
209
|
January 5, 2024
|
|
MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
|
|
14
|
299
|
January 5, 2024
|
|
FODFT run failure
|
|
2
|
153
|
December 22, 2023
|
|
Optimise in the prescence of an electric field
|
|
2
|
188
|
December 22, 2023
|