1echo 2start h2o 3 4basis 5 * library 6-31g* 6end 7#load residue 3 from pdb file 8geometry noautosym noautoz nocenter 9 load test.pdb select resi 3 10end 11 12dft 13vectors input atomic 14end 15task dft gradient 16 17#The same system but now specified explicitly 18geometry noautosym noautoz nocenter 19O -13.980 1.241 -14.026 20H -13.936 0.318 -13.644 21H -14.107 1.903 -13.287 22end 23 24dft 25vectors input atomic 26end 27task dft gradient 28 29geometry noautosym noautoz nocenter 30 load test.pdb select resi 3 name OW 31 load test.pdb select resi 3 name 2HW 32 load test.pdb select resi 3 name 3HW 33end 34 35dft 36vectors input atomic 37end 38task dft gradient 39 40geometry noautosym noautoz nocenter 41 load test.pdb select rname WTR 42end 43 44dft 45vectors input atomic 46end 47task dft gradient 48 49geometry noautosym noautoz nocenter 50 load test.pdb frame 2 select rname WTR 51end 52 53dft 54vectors input atomic 55end 56task dft gradient 57 58geometry noautosym noautoz nocenter 59 load test.pdb select rname WTR 60end 61 62dft 63vectors input atomic 64end 65task dft gradient 66 67geometry noautosym noautoz nocenter 68 load test.pdb select id 6:8 69end 70 71dft 72vectors input atomic 73end 74task dft gradient 75 76 77