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Rigid PES Scan for ground and excited states
|
|
3
|
442
|
April 7, 2023
|
|
Harmonic frequencies for excited states using EOM-CCSD
|
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2
|
330
|
March 29, 2023
|
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Parellel execution of SGM-QLS calculations
|
|
0
|
328
|
March 28, 2023
|
|
Choosing EOM reference SCF states
|
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7
|
585
|
March 24, 2023
|
|
Symmetry assignment of spin-flip states in EOM
|
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3
|
475
|
March 24, 2023
|
|
Solvent optimization using NoneqGrad
|
|
1
|
310
|
March 23, 2023
|
|
Using IQmol with Qchem server for education
|
|
1
|
312
|
March 23, 2023
|
|
Irc set? rpath?
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1
|
403
|
March 20, 2023
|
|
DFT analytic frequency calculation with CPCM fails
|
|
3
|
469
|
March 18, 2023
|
|
G-CDS energies for O calculations using SMD
|
|
3
|
401
|
March 18, 2023
|
|
Best way to copy opt geomety to other job
|
|
1
|
405
|
March 18, 2023
|
|
Fixed atom and PES
|
|
1
|
309
|
March 18, 2023
|
|
Mecp point calculation
|
|
0
|
312
|
March 16, 2023
|
|
Locating transition structures using free energy
|
|
1
|
356
|
March 15, 2023
|
|
Questions regarding libwfa job control
|
|
10
|
787
|
March 15, 2023
|
|
Help with incremental FCI (iFCI) example
|
|
1
|
392
|
March 12, 2023
|
|
Q-Chem License Query
|
|
1
|
311
|
March 9, 2023
|
|
How to obtain mass-weighted coordinate
|
|
2
|
625
|
March 6, 2023
|
|
How to print the symmetry of molecular orbitals In the output file?
|
|
1
|
395
|
March 4, 2023
|
|
Q-Chem fatal error occurred in module progman/main.C, line 185:
|
|
1
|
465
|
March 4, 2023
|
|
Using solvent in the Freezing String Method
|
|
8
|
465
|
March 1, 2023
|
|
Creating electrostatic potential with external charge
|
|
1
|
305
|
February 23, 2023
|
|
V5.4 - TDDFT triggered without being called for vacuum and pcm freq calcs
|
|
5
|
410
|
February 23, 2023
|
|
Changing the order of atoms
|
|
1
|
481
|
February 23, 2023
|
|
Scan and bend constraint
|
|
1
|
367
|
February 23, 2023
|
|
Trying to evaluate performance of SOC calculations in TD-DFT methods
|
|
3
|
983
|
February 23, 2023
|
|
MOs for a doublet system using Restricted open-shell
|
|
1
|
369
|
February 23, 2023
|
|
Question for Standard nuclear orientation
|
|
4
|
410
|
February 22, 2023
|
|
Cannot find IQmol support
|
|
4
|
484
|
February 21, 2023
|
|
Broken link in the webinar
|
|
0
|
276
|
February 17, 2023
|