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HOMO-LUMO energies
|
|
15
|
2259
|
September 24, 2020
|
|
What's the difference between module time and total time?
|
|
6
|
107
|
November 22, 2020
|
|
Potential energy curve of excited states of Ne dimer
|
|
1
|
95
|
September 22, 2020
|
|
Convert molden to wfn (180, npy) file
|
|
8
|
219
|
November 17, 2020
|
|
Std::bad_array_new_length in DF-CCSD(T)
|
|
1
|
108
|
September 16, 2020
|
|
Spherical Harmonic Convention
|
|
8
|
158
|
September 15, 2020
|
|
Printing sigma tensors from cceom
|
|
6
|
132
|
September 12, 2020
|
|
The density-matrix overlap
|
|
2
|
155
|
September 12, 2020
|
|
Get energies of all hartree-fock orbitals
|
|
4
|
99
|
November 7, 2020
|
|
Error in Rigid SAPT(0) Scan using Z-Matrix
|
|
9
|
123
|
November 6, 2020
|
|
SAPT analysis in the presence of a solvent
|
|
0
|
103
|
September 6, 2020
|
|
About the computational efficiency of UHF CCSD(T) analytical gradient calculation
|
|
10
|
192
|
September 6, 2020
|
|
Polarizability Error: "AO Mux" has an unrecognized shape
|
|
7
|
148
|
October 29, 2020
|
|
Using qmmm options in json format
|
|
0
|
116
|
August 20, 2020
|
|
Problem with building Psi4-1.3
|
|
14
|
1138
|
August 20, 2020
|
|
SAPT - electrostatic contribution
|
|
1
|
130
|
August 20, 2020
|
|
Non-Covalent Bond Energy In Solution + Potential PCMSolver Bug
|
|
5
|
191
|
August 16, 2020
|
|
Frequency with PCM takes forever for finite difference calculation
|
|
1
|
123
|
August 15, 2020
|
|
SAPT(0) Calculation for transition metal interaction
|
|
3
|
171
|
August 13, 2020
|
|
How to interpret the fci dump file
|
|
6
|
172
|
August 7, 2020
|
|
Why do the CC and SCF density appear the same?
|
|
12
|
245
|
October 4, 2020
|
|
Why does running a Psi script through Python give a SyntaxError?
|
|
7
|
162
|
October 4, 2020
|
|
Help on SCF convergence for a transition metal complex
|
|
11
|
194
|
August 3, 2020
|
|
Library issues through Mac-Anaconda
|
|
2
|
146
|
July 29, 2020
|
|
Inconsistency with main Anaconda package
|
|
3
|
130
|
September 27, 2020
|
|
Obtain the energy from DFT at arbitrary density matrix
|
|
4
|
159
|
September 26, 2020
|
|
Strange SCF convergence with basis set projection with ECP
|
|
6
|
170
|
July 27, 2020
|
|
Running HF with anisotropic contracted basis set
|
|
1
|
94
|
July 26, 2020
|
|
Restrained-Electrostatic-Potential of excited state
|
|
7
|
157
|
July 22, 2020
|
|
Comparison of charge transfer energy according to SAPT0 with NBO
|
|
3
|
119
|
September 20, 2020
|
