|
How to run DEA-CCSD calculations
|
|
5
|
836
|
March 28, 2024
|
|
Screened range separation hybrid
|
|
4
|
818
|
March 28, 2024
|
|
LR-PCM for TDDFT
|
|
2
|
657
|
March 24, 2024
|
|
How can I define BASIS2 for metal atoms?
|
|
3
|
720
|
March 6, 2024
|
|
Dyson orbital of pyrazine
|
|
6
|
989
|
March 5, 2024
|
|
Running calculations with PyQChem
|
|
1
|
648
|
February 23, 2024
|
|
Slurm Module Instalation
|
|
1
|
603
|
January 10, 2024
|
|
Latest IQmol from GitHub refuses to compile
|
|
5
|
1393
|
January 6, 2024
|
|
QC_MD VIBRATIONAL spectra
|
|
1
|
608
|
December 21, 2023
|
|
How to troubleshoot artifical negative frequencies
|
|
5
|
1405
|
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
|
908
|
November 13, 2023
|
|
Feeding ezDyson with DFT orbitals
|
|
0
|
559
|
November 6, 2023
|
|
Printing specific COVPs
|
|
2
|
741
|
October 6, 2023
|
|
Problem with output
|
|
1
|
554
|
October 5, 2023
|
|
Multiprocessor, gpu and iqmol
|
|
3
|
734
|
August 28, 2023
|
|
Parallel Q-Chem Jobs
|
|
2
|
818
|
August 23, 2023
|
|
Error in Q-Chem run part 1
|
|
4
|
803
|
July 31, 2023
|
|
Hardware for running Q-Chem
|
|
0
|
534
|
July 25, 2023
|
|
How to do the vibrational emission spectrum ？
|
|
1
|
635
|
July 22, 2023
|
|
Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
|
|
8
|
1038
|
July 17, 2023
|
|
How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
|
|
1
|
1065
|
July 6, 2023
|
|
SCF failed to converge in CDFT
|
|
3
|
1295
|
July 6, 2023
|
|
Optimize charge
|
|
1
|
552
|
June 24, 2023
|
|
Visualizing output containing ghost atoms
|
|
5
|
899
|
June 13, 2023
|
|
How to account for Spin Contamination
|
|
2
|
783
|
June 13, 2023
|
|
Read Archive file
|
|
2
|
749
|
June 6, 2023
|
|
Constructing CHARMM input for QM/MM
|
|
3
|
862
|
May 19, 2023
|
|
How to get oscillator strength EOM-CCSD
|
|
5
|
1223
|
May 4, 2023
|
|
Irc set? rpath?
|
|
1
|
659
|
March 20, 2023
|
|
Best way to copy opt geomety to other job
|
|
1
|
697
|
March 18, 2023
|