.
Now you have the idea that one geometry is not enough. Why not compute the whole
surface? DO loops make it easy.
Here is an example, which computes a whole potential energy surface
for .
Input: h2o_pes_ccsdt.com Output: h2o_pes_ccsdt.out
This produces the following table.
Results for H2O, basis VDZ
R1 R2 THETA SCF CCSD CCSD(T)
1.6 1.6 100.0 -75.99757338 -76.20140563 -76.20403920
1.7 1.6 100.0 -76.00908379 -76.21474489 -76.21747582
1.7 1.7 100.0 -76.02060127 -76.22812261 -76.23095473
...
2.0 1.9 110.0 -76.01128923 -76.22745359 -76.23081968
2.0 2.0 110.0 -76.00369171 -76.22185092 -76.22537212
You can use also use DO loops to repeat your input for different methods.
Input: h2o_manymethods.com Output: h2o_manymethods.out
This calculation produces the following table.
Results for H2O, basis DZ, R=1 Ang, Theta=104 degree METHOD E E-ESCF E-EFCI HF -75.99897339 .00000000 .13712077 FCI -76.13609416 -.13712077 .00000000 CI -76.12844693 -.12947355 .00764722 CEPA(0) -76.13490643 -.13593304 .00118773 CEPA(1) -76.13304720 -.13407381 .00304696 CEPA(2) -76.13431548 -.13534209 .00177868 CEPA(3) -76.13179688 -.13282349 .00429728 MP2 -76.12767140 -.12869801 .00842276 MP3 -76.12839400 -.12942062 .00770015 MP4 -76.13487266 -.13589927 .00122149 QCI -76.13461684 -.13564345 .00147732 CCSD -76.13431854 -.13534515 .00177561 BCCD -76.13410586 -.13513247 .00198830 QCI(T) -76.13555640 -.13658301 .00053776 CCSD(T) -76.13546225 -.13648886 .00063191 BCCD(T) -76.13546100 -.13648762 .00063315 CASSCF -76.05876129 -.05978790 .07733286 MRCI -76.13311835 -.13414496 .00297580 ACPF -76.13463018 -.13565679 .00146398
One can do even more fancy things, like, for instance, using macros, stored as string variables. See example oh_macros.com for a demonstration.