|
Choosing EOM reference SCF states
|
|
7
|
1114
|
March 24, 2023
|
|
Symmetry assignment of spin-flip states in EOM
|
|
3
|
782
|
March 24, 2023
|
|
Solvent optimization using NoneqGrad
|
|
1
|
591
|
March 23, 2023
|
|
Using IQmol with Qchem server for education
|
|
1
|
578
|
March 23, 2023
|
|
Irc set? rpath?
|
|
1
|
728
|
March 20, 2023
|
|
DFT analytic frequency calculation with CPCM fails
|
|
3
|
953
|
March 18, 2023
|
|
G-CDS energies for O calculations using SMD
|
|
3
|
865
|
March 18, 2023
|
|
Best way to copy opt geomety to other job
|
|
1
|
768
|
March 18, 2023
|
|
Fixed atom and PES
|
|
1
|
592
|
March 18, 2023
|
|
Mecp point calculation
|
|
0
|
513
|
March 16, 2023
|
|
Locating transition structures using free energy
|
|
1
|
600
|
March 15, 2023
|
|
Questions regarding libwfa job control
|
|
10
|
1313
|
March 15, 2023
|
|
Help with incremental FCI (iFCI) example
|
|
1
|
699
|
March 12, 2023
|
|
Q-Chem License Query
|
|
1
|
540
|
March 9, 2023
|
|
How to obtain mass-weighted coordinate
|
|
2
|
1313
|
March 6, 2023
|
|
How to print the symmetry of molecular orbitals In the output file?
|
|
1
|
799
|
March 4, 2023
|
|
Q-Chem fatal error occurred in module progman/main.C, line 185:
|
|
1
|
831
|
March 4, 2023
|
|
Using solvent in the Freezing String Method
|
|
8
|
829
|
March 1, 2023
|
|
Creating electrostatic potential with external charge
|
|
1
|
574
|
February 23, 2023
|
|
V5.4 - TDDFT triggered without being called for vacuum and pcm freq calcs
|
|
5
|
754
|
February 23, 2023
|
|
Changing the order of atoms
|
|
1
|
1014
|
February 23, 2023
|
|
Scan and bend constraint
|
|
1
|
762
|
February 23, 2023
|
|
Trying to evaluate performance of SOC calculations in TD-DFT methods
|
|
3
|
2314
|
February 23, 2023
|
|
MOs for a doublet system using Restricted open-shell
|
|
1
|
1060
|
February 23, 2023
|
|
Question for Standard nuclear orientation
|
|
4
|
735
|
February 22, 2023
|
|
Cannot find IQmol support
|
|
4
|
1017
|
February 21, 2023
|
|
Broken link in the webinar
|
|
0
|
492
|
February 17, 2023
|
|
How to obtain rpath
|
|
4
|
863
|
February 17, 2023
|
|
How to mix calculation methods for a big sized systems??
|
|
3
|
835
|
February 16, 2023
|
|
Possible error in the manual
|
|
3
|
535
|
February 16, 2023
|