Differences

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--- kohn-sham_random-phase_approximation [2023/02/22 14:12] – [RIRPA program] chemieegortrushi
+++ kohn-sham_random-phase_approximation [2024/03/26 08:17] (current) – external edit 127.0.0.1
@@ Line 319: / Line 319: @@
 Example input file for spin-restricted calculations for the CO molecule:
-<code>
+<code - examples/co_rirpa.inp>
-memory,8000,m ! memory specification
 gthresh,twoint=1d-20,energy=1d-10,orbital=1d-8 ! tighter thresholds are recommended
 gdirect ! integral-direct mode
@@ Line 342: / Line 341: @@
 {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>
 As well as an example of spin-unrestricted calculation for the NH<sub>2</sub> molecule:
-<code>
+<code - examples/nh2_urirpa.inp>
-memory,8000,m ! memory specification
 gthresh,twoint=1d-20,energy=1d-10,orbital=1d-8 ! tighter thresholds are recommended
 gdirect ! integral-direct mode
@@ Line 371: / Line 369: @@
 {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>
 The following options are available for the RIRPA and URIRPA programs:\\