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PCM solver doesn't allow CP correction?
|
|
3
|
803
|
September 5, 2018
|
|
Capturing energy components as return structure in SAPT calculations in Python
|
|
5
|
778
|
August 11, 2019
|
|
PSI4 run time error: <module> exec(content)
|
|
1
|
1161
|
August 29, 2018
|
|
F/I-SAPT for (formally) open-shell fragments
|
|
0
|
838
|
August 28, 2018
|
|
Confirmation for how CBS is computed
|
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2
|
751
|
August 28, 2018
|
|
Energy from integrals and density matrices does not match output
|
|
2
|
974
|
August 27, 2018
|
|
Is it possible to calculate transition dipole moments with ADC(2)
|
|
2
|
597
|
August 24, 2018
|
|
Dropping highest virtual MOs in post-HF, in particular ADC(2), calculations
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|
2
|
544
|
August 20, 2018
|
|
Valence density cube file
|
|
3
|
662
|
August 18, 2018
|
|
Question on oscillator strength calculation using python API
|
|
1
|
754
|
August 14, 2018
|
|
SAPT0 job fail,I am a beginner
|
|
1
|
669
|
August 14, 2018
|
|
Looking for basis set BVWN5
|
|
5
|
1076
|
August 9, 2018
|
|
Errors in CCSD(T) calculations
|
|
1
|
717
|
August 8, 2018
|
|
Transition metal optimization
|
|
2
|
994
|
August 7, 2018
|
|
Thermochemical analysis with DF-CCSD(T)?
|
|
7
|
894
|
July 26, 2020
|
|
SAPT Memory Problem
|
|
5
|
3234
|
August 7, 2018
|
|
Thermodynamic Analysis
|
|
1
|
2531
|
August 4, 2018
|
|
NameError: name 'wfn' is not defined
|
|
3
|
975
|
August 4, 2018
|
|
Reading Existing Wfn files
|
|
3
|
1184
|
August 4, 2018
|
|
Basic psi4numpy question for the DFT potential
|
|
5
|
1647
|
August 1, 2018
|
|
F-SAPT analysis of heavy-metal containing molecules
|
|
0
|
509
|
July 24, 2018
|
|
Definitions of the Energy Terms
|
|
1
|
550
|
July 19, 2018
|
|
SAPT charge transfer input file
|
|
0
|
534
|
July 18, 2018
|
|
Getting syntax error in sapt charge transfer input file
|
|
1
|
509
|
July 18, 2018
|
|
Iterations do not converge
|
|
12
|
4976
|
July 11, 2018
|
|
Optking assign Fe to S in Writing optimization data to binary file step
|
|
2
|
589
|
July 9, 2018
|
|
PSIO Error SAPT Calculation
|
|
1
|
2257
|
July 7, 2018
|
|
Getting normal modes from a harmonic vibrational analysis
|
|
3
|
1156
|
July 7, 2018
|
|
Instantiating a Molecue object from actual Python data
|
|
2
|
664
|
July 3, 2018
|
|
Exchange Energy Term in SAPT calculation
|
|
6
|
961
|
July 2, 2018
|