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kohn-sham_random-phase_approximation [2023/08/13 20:11] – [RIRPA program] chemieegortrushikohn-sham_random-phase_approximation [2024/03/26 08:17] (current) – external edit 127.0.0.1
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 {cfit,basis_coul=aug-cc-pwCV5Z/mp2fit,basis_exch=aug-cc-pwCV5Z/mp2fit} {cfit,basis_coul=aug-cc-pwCV5Z/mp2fit,basis_exch=aug-cc-pwCV5Z/mp2fit}
  
-acfd;rirpa ! RPA/σ-functional calculation; one can use alternatively: ksrpa;rirpa+acfd;rirpa ! RPA/sigma-functional calculation; one can use alternatively: ksrpa;rirpa
 </code> </code>
 As well as an example of spin-unrestricted calculation for the NH<sub>2</sub> molecule: As well as an example of spin-unrestricted calculation for the NH<sub>2</sub> molecule:
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 {cfit,basis_coul=aug-cc-pwCV5Z/mp2fit,basis_exch=aug-cc-pwCV5Z/mp2fit} {cfit,basis_coul=aug-cc-pwCV5Z/mp2fit,basis_exch=aug-cc-pwCV5Z/mp2fit}
    
-acfd;urirpa ! RPA/σ-functional calculation; one can use alternatively: ksrpa;urirpa+acfd;urirpa ! RPA/sigma-functional calculation; one can use alternatively: ksrpa;urirpa
 </code> </code>
 The following options are available for the RIRPA and URIRPA programs:\\ The following options are available for the RIRPA and URIRPA programs:\\