|
HOMO-LUMO in SF-TDDFT method
|
|
7
|
2052
|
August 20, 2024
|
|
Iqmol 3 (latest version)
|
|
2
|
2225
|
August 12, 2024
|
|
How to fix this problem?
|
|
1
|
1085
|
July 15, 2024
|
|
How fix the message " illegal primitive type " when open wfn file using AIM2000
|
|
3
|
1005
|
June 27, 2024
|
|
Global density dependent (GDD) tuning procedure
|
|
3
|
1190
|
April 17, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
858
|
April 2, 2024
|
|
How to run DEA-CCSD calculations
|
|
5
|
1190
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
1265
|
March 28, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
925
|
March 24, 2024
|
|
How can I define BASIS2 for metal atoms?
|
|
3
|
1106
|
March 6, 2024
|
|
Dyson orbital of pyrazine
|
|
6
|
1396
|
March 5, 2024
|
|
Running calculations with PyQChem
|
|
1
|
967
|
February 23, 2024
|
|
Slurm Module Instalation
|
|
1
|
826
|
January 10, 2024
|
|
Latest IQmol from GitHub refuses to compile
|
|
5
|
2136
|
January 6, 2024
|
|
QC_MD VIBRATIONAL spectra
|
|
1
|
860
|
December 21, 2023
|
|
How to troubleshoot artifical negative frequencies
|
|
5
|
2341
|
November 20, 2023
|
|
For two identical atoms, how to use an all electron basis set for one atom and a pseudopotential(ECP) for the other atom
|
|
1
|
1235
|
November 13, 2023
|
|
Feeding ezDyson with DFT orbitals
|
|
0
|
751
|
November 6, 2023
|
|
Printing specific COVPs
|
|
2
|
1030
|
October 6, 2023
|
|
Problem with output
|
|
1
|
770
|
October 5, 2023
|
|
Multiprocessor, gpu and iqmol
|
|
3
|
994
|
August 28, 2023
|
|
Parallel Q-Chem Jobs
|
|
2
|
1122
|
August 23, 2023
|
|
Error in Q-Chem run part 1
|
|
4
|
1136
|
July 31, 2023
|
|
Hardware for running Q-Chem
|
|
0
|
728
|
July 25, 2023
|
|
How to do the vibrational emission spectrum ？
|
|
1
|
845
|
July 22, 2023
|
|
Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
|
|
8
|
1612
|
July 17, 2023
|
|
How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
|
|
1
|
1403
|
July 6, 2023
|
|
SCF failed to converge in CDFT
|
|
3
|
1760
|
July 6, 2023
|
|
Optimize charge
|
|
1
|
747
|
June 24, 2023
|
|
Visualizing output containing ghost atoms
|
|
5
|
1279
|
June 13, 2023
|