|
Units of derivative coupling (non-adiabatic coupling) in output
|
|
5
|
4194
|
May 11, 2021
|
|
Dummy atoms and constrained geometry optimization
|
|
10
|
3654
|
May 9, 2021
|
|
TDDFT- frequency calculation
|
|
5
|
2475
|
May 3, 2021
|
|
CIS(D) calculation memory problem
|
|
3
|
2054
|
May 3, 2021
|
|
Want to know about the OD(T) method
|
|
7
|
1328
|
April 24, 2021
|
|
QCHEM and CHARMM QM/MM
|
|
4
|
1390
|
April 22, 2021
|
|
Unanswered iQmol / Q-Chem question on Matter Modeling Stack Exchange
|
|
3
|
1310
|
April 22, 2021
|
|
Insufficient temporary storage in EvlDn0
|
|
4
|
1206
|
April 16, 2021
|
|
Problem with optimal tuning for range separated functional
|
|
2
|
1096
|
April 16, 2021
|
|
Platinum complex optimization problem
|
|
12
|
1627
|
April 12, 2021
|
|
Double precision for C-DFTCI results
|
|
1
|
911
|
April 8, 2021
|
|
Questions about AIMD calculations
|
|
2
|
950
|
April 7, 2021
|
|
How to simulate L-edge XAS and XPS with EOM-CCSD
|
|
1
|
1298
|
March 29, 2021
|
|
QM/MM with point charge equal to zero problem
|
|
2
|
941
|
March 29, 2021
|
|
Spin-orbit and memory
|
|
4
|
2898
|
March 21, 2021
|
|
C-DFT-CI including localized excited state
|
|
8
|
1887
|
March 19, 2021
|
|
QM/MM optimizations with constraints and L-BFGS algorithm
|
|
1
|
1060
|
March 19, 2021
|
|
EOM-EA Frequency Analysis Stalling
|
|
4
|
1307
|
March 18, 2021
|
|
Memory Problems with ADC2 calculations
|
|
4
|
2686
|
March 17, 2021
|
|
Solvatochromism and Non-Eq PCM with TDDFT
|
|
1
|
1400
|
March 17, 2021
|
|
Spin densities from adaptive sampling SCF calculations
|
|
5
|
1297
|
March 12, 2021
|
|
Imaginary frequency
|
|
5
|
4968
|
March 11, 2021
|
|
EOM-CCSD problem with symmetry
|
|
3
|
1472
|
March 6, 2021
|
|
Calculating multiple hessians during geometry opt
|
|
5
|
1585
|
March 5, 2021
|
|
Webinar 48 by Samer Gozem: The ezSpectra Suite: An easy-to-use Toolkit for Spectroscopy Modeling
|
|
1
|
1756
|
March 4, 2021
|
|
RI-CCSD calculation crashes without any error message
|
|
2
|
970
|
March 2, 2021
|
|
What functionals does Q-Chem supprot for calculation of analytical nuclear gradients of excited stated with TDDFT or TDA?
|
|
3
|
950
|
March 2, 2021
|
|
Relativistic methods in q-chem
|
|
2
|
1100
|
February 22, 2021
|
|
Default purecart inconsistency?
|
|
3
|
1589
|
February 22, 2021
|
|
Geometry optimization of clusters with translational and rotational coordinates
|
|
2
|
1474
|
February 19, 2021
|