|
TDDFT Optimization using M06-2X
|
|
4
|
177
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
|
|
1
|
205
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
|
|
10
|
141
|
January 19, 2024
|
|
Charge/Spin combination error CDFT-CI
|
|
3
|
174
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
|
|
9
|
157
|
January 12, 2024
|
|
Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
|
|
5
|
205
|
January 10, 2024
|
|
Slurm Module Instalation
|
|
1
|
106
|
January 10, 2024
|
|
Latest IQmol from GitHub refuses to compile
|
|
5
|
190
|
January 6, 2024
|
|
Anharmonic freq
|
|
5
|
195
|
January 5, 2024
|
|
MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
|
|
14
|
265
|
January 5, 2024
|
|
FODFT run failure
|
|
2
|
138
|
December 22, 2023
|
|
Optimise in the prescence of an electric field
|
|
2
|
168
|
December 22, 2023
|
|
QC_MD VIBRATIONAL spectra
|
|
1
|
123
|
December 21, 2023
|
|
Dimer system optimization
|
|
1
|
133
|
December 20, 2023
|
|
Generation of NDOs and queries about NTOs
|
|
12
|
271
|
December 19, 2023
|
|
Segmentation fault when state anallysis is performed
|
|
4
|
142
|
December 19, 2023
|
|
FileMan error: End of file reached prematurely reading (4593920) bytes in file FILE_MO_COEFS
|
|
6
|
219
|
December 18, 2023
|
|
Bonded ALMO-EDA for high spin state
|
|
1
|
185
|
December 15, 2023
|
|
CDFT-CI couplings
|
|
1
|
141
|
December 8, 2023
|
|
Meaning of quadrupole field components in $multipole_field
|
|
3
|
184
|
December 8, 2023
|
|
What is included in the optical rotation tensor?
|
|
0
|
127
|
December 8, 2023
|
|
Facing problem with Imaginary frequency
|
|
4
|
239
|
November 23, 2023
|
|
Strange errors in batch jobs
|
|
12
|
212
|
November 22, 2023
|
|
How to troubleshoot artifical negative frequencies
|
|
5
|
361
|
November 20, 2023
|
|
SMD Solvation Model
|
|
2
|
178
|
November 19, 2023
|
|
Symmetry of EOM-EE(EA)-CCSD
|
|
9
|
1547
|
November 17, 2023
|
|
Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
|
|
18
|
1479
|
November 17, 2023
|
|
Double hybrid density functional for excited state
|
|
2
|
157
|
November 16, 2023
|
|
Negative contribution in RAS-SF wavefunction decomposition
|
|
1
|
184
|
November 2, 2023
|
|
Could not open file for read/write in NewFileMan
|
|
2
|
150
|
November 16, 2023
|