Hello,
I am a new turbomole user, may i ask you some question. Now i have turbo.in file, so how can i start Tmole calculation.
I mean command to run Tmole .
%title
Force calculation of Ca-water
%method
FORCE :: ri-b-p/SVP [scf_msil=99]
%charge
2
%coord
0.85030434968362 0.42774701393218 -0.38562079958558 ca
2.62493441395738 4.20185832933954 2.10586579282264 o
1.77245201421012 5.69352873546032 2.81003046315056 h
3.82092229370410 3.49941563463921 3.23666690880450 h
-2.50929808659735 -2.53970958745564 -0.16900987922558 o
-2.12805514307294 -3.79005730661036 -1.37879161088265 h
-3.63124507727000 -2.80133621579059 1.35630826287227 h
2.62594343350936 3.52982900894534 -3.03665251664452 o
2.70397502845416 3.82639571952800 -4.85714019991635 h
3.08708258417474 4.95890350435147 -2.19125345493916 h
1.37289610753495 -0.92969833715692 4.13832953945595 o
0.02687241557824 -1.46851644087442 5.20874011243128 h
2.92325271218444 -1.83363497038891 4.43431942987183 h
-2.51020424832703 2.68843429693723 4.03798119858116 o
-2.26977330447622 4.49181356662817 4.16227761082548 h
-4.25143003010979 2.26584419070700 3.49347690733316 h
-1.46018921177198 -5.79244452271531 -4.01138592629005 o
-1.21064721537477 -7.50311049527277 -3.62956334690613 h
-2.67037370087285 -5.81877612522279 -5.35436897245611 h
0.79446239765342 -1.68956549768728 -4.76834451402626 o
0.89279003490966 -1.12864940279836 -6.61427902978173 h
0.81393659783890 -3.52486512310944 -4.72333039342172 h
5.27901537506329 -0.17275753174862 -0.04699058761078 o
6.23016233143362 0.44836670972927 -1.49267370168984 h
6.38646874804208 -1.26867845092074 0.86521575406246 h
-4.74910088530521 -2.65616956778812 4.10355528072297 o
-4.03198399063107 -3.49374003994729 5.48729103827829 h
-6.43248891803664 -2.15476028523154 4.59240515641486 h
-3.19552773910723 2.53597751810407 -1.52201076327751 o
-3.74225824174844 4.26958560383629 -1.68097328519786 h
-4.68681330239298 1.40689582661881 -1.58661698411406 h
%end
Thank you.
