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introductory_examples [2025/10/14 07:36] – [CCSD(T)] wernerintroductory_examples [2025/10/14 07:46] (current) – [CCSD(T)] werner
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 </code> </code>
  
 +In these cases the Hartree-Fock calculation (hf) is implied by the ''run'' command. For more details and examples see [[Quickstart|Simple Input]].
 ===== CASSCF and MRCI ===== ===== CASSCF and MRCI =====
  
Line 115: Line 116:
 ===== Simplified input ===== ===== Simplified input =====
  
-It is possible to use the ''RUN'' command to execute predefined procedures for standard calculations. +It is possible to use the ''RUN'' command to execute single programs. In this case the input can be written in a single line. For more details and examples see [[Quickstart|Simple Input]].
-The general input is +
- +
-<code> +
-geometry={...} +
-basis=... +
-run,progname,[functional] +
-</code> +
- +
-where ''progname'' can be ''hf, rhf, uhf, ks, rks, uks, mp2, rmp2, ump2, mp3, mp4, +
-mp4sdq, ccsd, ccsd(t), bccd, bccd(t), qcisd, qcisd(t), rccsd, rccsd(t), uccsd, uccsd(t), +
-mp2-f12, rmp2-f12, ccsd-f12, ccsd(t)-f12, rccsd-f12, rccsd(t)-f12, uccsd-f12, uccsd(t)-f12'' +
- +
-In case of DFT calculations (''ks, rks, uks'') the functional can be specified on the command line. +
-Optionally, ''progname'' can be appended by ''/opt'' or ''/freq'' for geometry optimizations or harmonic frequency calculations, respectively (the latter includes a geometry optimization).  +
- +
- +
-Examples: +
- +
-<code - examples/h2o_dft.inp> +
-geometry=h2o.xyz +
-basis=vtz +
-run,ks,b3lyp +
-</code> +
- +
-<code - examples/h2o_dftopt.inp> +
-geometry=h2o.xyz +
-basis=vtz +
-run,ks/opt,pbe0 +
-</code> +
- +
-<code - examples/h2o_dftfreq.inp> +
-geometry=h2o.xyz +
-basis=vtz +
-run,ks/freq,pbe0 +
-</code> +
- +
-<code - examples/h2o_dfmp2opt.inp> +
-geometry=h2o.xyz +
-basis=vtz +
-run,df-mp2/opt +
-</code> +
- +
-<code - examples/h2o_dfmp2freq.inp> +
-geometry=h2o.xyz +
-basis=vtz +
-run,df-mp2/freq +
-</code> +
- +
-At the end of the output, each of these procedures prints a table with the most important results, for example: +
- +
-<code - examples/h2o_ccf12.inp> +
-geometry=h2o.xyz +
-basis=vtz-f12 +
-run,ccsd(t)-f12 +
-</code> +
- +
-produces: +
-<code> +
- Results for basis=VTZ-F12 +
- +
- Method        State     S       Energy +
- HF-SCF          1.1   0.0   -76.06491443 +
- MP2             1.1   0.0   -76.33928411 +
- MP2-F12         1.1   0.0   -76.36548658 +
- CCSD-F12a       1.1   0.0   -76.36534970 +
- CCSD-F12b       1.1   0.0   -76.36107532 +
- CCSD(T)-F12b    1.1   0.0   -76.36982439 +
- CCSD[T]-F12b    1.1   0.0   -76.37011798 +
- CCSD-T-F12b     1.1   0.0   -76.36969641 +
-</code> +
- +
-<code - examples/h2o_ccsdt_opt.inp> +
-geometry=h2o.xyz +
-basis=vtz +
-run,ccsd(t)/opt +
-</code> +
- +
-produces: +
-<code> +
- Results for basis=VTZ +
- +
- Method   State     S       Energy +
- HF-SCF     1.1   0.0   -76.05683444 +
- CCSD       1.1   0.0   -76.32454546 +
- CCSD(T)    1.1   0.0   -76.33221652 +
- CCSD[T]    1.1   0.0   -76.33241022 +
-</code> +
 ===== Tables ===== ===== Tables =====