|
DMRG workaround
|
|
3
|
504
|
May 2, 2022
|
|
Q-Chem fatal error
|
|
4
|
859
|
May 2, 2022
|
|
OPLSAA andheroget t
|
|
5
|
698
|
April 28, 2022
|
|
Memory Error with Constrained Optimization
|
|
4
|
581
|
April 27, 2022
|
|
Fukui matrix formation and diagonalization
|
|
10
|
523
|
April 26, 2022
|
|
The Q-Chem + BrianQC performance…
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0
|
392
|
April 24, 2022
|
|
How does QChem calculate the number of basis functions to be used per atom?
|
|
8
|
2081
|
April 22, 2022
|
|
MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
|
|
3
|
618
|
April 20, 2022
|
|
ONIOM-Generating Big Structures
|
|
1
|
474
|
April 15, 2022
|
|
CDFT-CI crashes for charged separated states
|
|
2
|
504
|
April 13, 2022
|
|
Geometry Optimisation Problem
|
|
3
|
534
|
March 31, 2022
|
|
Error reading in TMP file 53/0 (11024)
|
|
10
|
795
|
March 28, 2022
|
|
Using QChem via IQmol
|
|
3
|
440
|
March 28, 2022
|
|
New feature request
|
|
4
|
475
|
March 25, 2022
|
|
Frequency of TDDFT optimized structure
|
|
2
|
551
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
|
|
6
|
564
|
March 23, 2022
|
|
Q-Chem overrides number of roots to calculate in excited state AIMD
|
|
3
|
558
|
March 21, 2022
|
|
Calculations of SOC with TDDFT and a triplet ground state
|
|
1
|
912
|
March 18, 2022
|
|
Calculation of Redox state by using CDFT
|
|
1
|
484
|
March 16, 2022
|
|
How to visualize OSLO
|
|
1
|
436
|
March 14, 2022
|
|
NBO Limits - Where are they enforced
|
|
4
|
538
|
March 9, 2022
|
|
Stability Analysis Results
|
|
12
|
1151
|
March 8, 2022
|
|
Gradient Not Converging-Imaginary Frequency
|
|
5
|
852
|
March 7, 2022
|
|
Warning with ECPs and SWIG PCM
|
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4
|
535
|
March 6, 2022
|
|
Reset of DIIS subspace
|
|
1
|
507
|
February 25, 2022
|
|
TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
|
|
2
|
758
|
February 25, 2022
|
|
TDKS job with two input pulses?
|
|
3
|
423
|
February 17, 2022
|
|
Convergence Failure in Constrained Optimization
|
|
7
|
785
|
February 17, 2022
|
|
ADC(2) NAC and transition dipole moments
|
|
3
|
718
|
February 14, 2022
|
|
Problem in QMMM energy and gradient, when calculating fused cyclopropane
|
|
1
|
381
|
February 14, 2022
|