QMMM and coordinates

From NWChem

Viewed 505 times, With a total of 2 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 5
Posts 12
Can anyone help understand the coordiantes of H2O (why six dimensions)?
Thanks very much in advance!

geometry units angstrom nocenter noautosym noautoz print xyz
C 0.7929E-02 -0.2760E-02 0.1903E-02
Cl -0.8602E+00 0.1547E+01 0.2561E+00
Cl 0.8423E+00 -0.4773E+00 0.1519E+01
Cl -0.1167E+01 -0.1279E+01 -0.4588E+00
Cl 0.1218E+01 0.1974E+00 -0.1309E+01

O 0.3253E+01 -0.4435E+01 -0.5947E+01 -0.2397E-04 -0.1467E-03 -0.7805E-05
H 0.3215E+01 -0.4846E+01 -0.5036E+01 -0.6720E-04 -0.1204E-04 0.7077E-04
H 0.4195E+01 -0.4458E+01 -0.6283E+01 0.4576E-04 -0.1418E-03 0.8799E-04
O 0.5344E+01 -0.3346E+01 -0.1214E+01 -0.3312E-04 -0.8827E-04 0.1682E-04
H 0.5001E+01 -0.3063E+01 -0.2109E+01 0.2729E-03 -0.1219E-03 -0.1323E-03
H 0.5678E+01 -0.2546E+01 -0.7162E+00 -0.8406E-04 -0.5326E-04 -0.4349E-05
O 0.3991E+01 -0.1538E+01 0.1664E+01 -0.3050E-04 -0.1426E-03 -0.1117E-04
H 0.4084E+01 -0.2240E+01 0.2370E+01 -0.7053E-04 -0.1202E-03 0.6620E-04
H 0.4880E+01 -0.1110E+01 0.1501E+01 0.8933E-05 -0.1389E-03 0.5445E-04
O 0.3678E+01 0.3448E+01 0.3180E+00 -0.5252E-04 -0.1284E-03 -0.1093E-04
H 0.3541E+01 0.3705E+01 0.1275E+01 0.2536E-03 -0.1672E-03 0.1727E-04
H 0.3516E+01 0.4243E+01 -0.2672E+00 -0.3016E-04 -0.3031E-04 0.1124E-03
O 0.4882E+01 0.1422E+01 -0.1477E+01 -0.3890E-04 -0.1470E-03 -0.7060E-05
H 0.4352E+01 0.1980E+01 -0.8379E+00 -0.3534E-04 -0.6087E-04 -0.2387E-04
H 0.4325E+01 0.1219E+01 -0.2283E+01 -0.8246E-05 -0.1656E-03 0.5914E-05
O -0.2462E+01 0.4736E+01 -0.1225E+01 -0.4964E-04 -0.1223E-03 -0.1923E-04
H -0.3148E+01 0.5027E+01 -0.5581E+00 0.1535E-03 -0.1138E-03 0.2057E-03
H -0.2521E+01 0.3746E+01 -0.1353E+01 -0.3429E-04 -0.1000E-03 -0.4147E-04
O -0.1616E+01 0.5797E+01 -0.3859E+01 -0.4395E-04 -0.1473E-03 -0.1550E-04
H -0.2167E+01 0.6120E+01 -0.4629E+01 -0.2622E-04 -0.1019E-03 0.5072E-04
H -0.2220E+01 0.5507E+01 -0.3116E+01 0.4419E-05 -0.1412E-03 0.2514E-04
O 0.4672E+01 -0.1566E+01 0.5698E+01 -0.4755E-04 -0.1447E-03 -0.1368E-04
H 0.4181E+01 -0.2371E+01 0.6032E+01 0.7132E-04 -0.1618E-03 0.1199E-03
H 0.5367E+01 -0.1299E+01 0.6366E+01 -0.6082E-04 0.1134E-04 -0.6007E-04
O -0.4313E+00 0.5105E+01 0.4532E+01 -0.4328E-04 -0.1481E-03 -0.1272E-04
H -0.4107E+00 0.5203E+01 0.5527E+01 -0.5299E-04 -0.8025E-04 -0.1602E-04
H 0.3252E+00 0.5622E+01 0.4130E+01 0.4178E-05 -0.1460E-03 0.3576E-04
O 0.1039E+01 0.2846E+01 0.2648E+00 -0.3514E-04 -0.1096E-03 -0.1288E-04
H 0.1875E+01 0.3389E+01 0.1842E+00 0.7826E-04 -0.2643E-03 0.1325E-03
H 0.4980E+00 0.3180E+01 0.1037E+01 -0.6695E-04 -0.5159E-04 -0.5959E-04
O -0.5946E+01 0.5328E+01 0.8305E+00 -0.4232E-04 -0.1428E-03 -0.1072E-04
H -0.6175E+01 0.6301E+01 0.8761E+00 -0.3641E-04 -0.1415E-03 -0.2236E-04
H -0.6704E+01 0.4827E+01 0.4125E+00 -0.1824E-04 -0.1637E-03 0.2185E-04
O -0.2148E+01 -0.3722E+01 -0.1243E+01 -0.4494E-04 -0.1285E-03 -0.1833E-04
H -0.2998E+01 -0.4248E+01 -0.1223E+01 0.2949E-04 -0.2377E-03 0.2608E-03
H -0.1371E+01 -0.4347E+01 -0.1311E+01 0.5873E-04 0.2889E-04 -0.2310E-04
O -0.2307E+01 -0.4516E+01 0.4170E+01 -0.4058E-04 -0.1472E-03 -0.7623E-05
H -0.2936E+01 -0.4188E+01 0.3465E+01 0.1817E-05 -0.9607E-04 -0.1117E-04
H -0.1680E+01 -0.5185E+01 0.3772E+01 -0.1226E-04 -0.1288E-03 0.1362E-04
O -0.3537E+01 0.3009E+01 0.3454E+01 -0.4865E-04 -0.1000E-03 -0.6740E-05
H -0.3519E+01 0.3365E+01 0.4389E+01 0.3918E-03 -0.1791E-03 0.1277E-04
H -0.4205E+01 0.3522E+01 0.2915E+01 0.4736E-04 0.1880E-03 0.2211E-03
O -0.4960E+01 0.6014E+01 -0.4373E+01 -0.3768E-04 -0.1445E-03 -0.8998E-05
H -0.5586E+01 0.6697E+01 -0.4748E+01 0.1567E-05 -0.1143E-03 0.3264E-04
H -0.5485E+01 0.5300E+01 -0.3910E+01 0.4001E-04 -0.1232E-03 0.4963E-04
O 0.6159E+01 0.2452E+00 0.2599E+01 0.7954E-05 -0.5126E-04 0.1043E-04
H 0.6813E+01 0.1001E+01 0.2581E+01 0.3586E-03 -0.3522E-03 0.2315E-03
H 0.6259E+01 -0.2608E+00 0.3456E+01 -0.4594E-03 -0.1052E-03 0.5398E-04
O -0.2851E+01 0.2074E+01 -0.5902E+00 -0.2826E-04 -0.1378E-03 -0.5405E-05
H -0.3759E+01 0.1681E+01 -0.7373E+00 -0.6463E-04 0.4858E-05 -0.1033E-04
H -0.2822E+01 0.2518E+01 0.3053E+00 0.5879E-04 -0.1986E-03 0.2107E-04
O 0.3574E+00 -0.4122E+01 -0.3959E+01 0.2649E-04 0.3406E-04 -0.2991E-04
H 0.7484E+00 -0.5035E+01 -0.3848E+01 0.5113E-03 0.4227E-03 0.1372E-02
H -0.6365E+00 -0.4170E+01 -0.3861E+01 0.9239E-04 -0.2704E-03 0.1361E-03
O 0.2020E+01 0.1958E+01 -0.2478E+01 -0.4766E-04 -0.1406E-03 -0.2325E-04
H 0.2337E+01 0.1976E+01 -0.3426E+01 -0.3730E-04 0.6515E-04 -0.3305E-04
H 0.1058E+01 0.2229E+01 -0.2443E+01 -0.5166E-04 -0.1580E-03 0.1349E-05
O -0.8209E+00 0.3259E-01 -0.4502E+01 0.1882E-03 0.1470E-03 -0.7646E-05
H 0.1241E+00 -0.2436E+00 -0.4677E+01 0.6204E-03 -0.1098E-04 0.2576E-02
H -0.8297E+00 0.9337E+00 -0.4068E+01 -0.8267E-03 0.3451E-03 -0.3891E-03
O -0.2156E+00 -0.2820E+01 0.6199E+01 -0.1541E-06 -0.1378E-03 0.1210E-04
H -0.4618E-01 -0.3666E+01 0.6705E+01 -0.8151E-05 -0.3776E-04 0.1192E-03
H -0.5410E+00 -0.3041E+01 0.5280E+01 0.6930E-04 -0.1530E-03 -0.2368E-04
O 0.1612E+01 0.4224E+01 -0.6229E+01 0.2156E-03 0.7577E-03 0.5795E-04
H 0.6991E+00 0.4127E+01 -0.5832E+01 0.1885E-02 0.1001E-02 0.3942E-02
H 0.2271E+01 0.3716E+01 -0.5675E+01 0.2713E-02 0.2266E-02 -0.1497E-02
O -0.7210E+00 0.2718E+01 -0.2725E+01 0.6294E-05 -0.1383E-03 0.1328E-04
H -0.1388E+01 0.3075E+01 -0.3379E+01 0.5095E-04 0.8244E-04 0.8527E-04
H -0.1576E+00 0.3468E+01 -0.2380E+01 0.1025E-03 -0.2486E-03 0.9607E-04
O 0.4602E+01 0.5925E+01 -0.4663E+01 -0.9782E-05 0.3525E-02 0.2371E-03
H 0.4174E+01 0.5439E+01 -0.5425E+01 0.1004E-01 -0.1234E-02 -0.2187E-02
H 0.4468E+01 0.5405E+01 -0.3819E+01 0.6587E-03 0.2206E-02 -0.4321E-03
O 0.2863E+01 -0.4060E+01 0.1168E+01 -0.4782E-04 -0.1513E-03 -0.6014E-05
H 0.3254E+01 -0.3819E+01 0.2801E+00 -0.3952E-04 -0.2610E-03 -0.2057E-04
H 0.2468E+01 -0.3244E+01 0.1591E+01 0.3203E-04 -0.8839E-04 -0.6159E-04
O 0.2665E+01 -0.1456E+01 -0.1037E+01 0.2452E-03 0.4250E-03 -0.8100E-04
H 0.3132E+01 -0.2146E+01 -0.1590E+01 0.2395E-02 0.5846E-03 0.1514E-02
H 0.3330E+01 -0.9958E+00 -0.4481E+00 -0.1653E-02 0.1854E-02 0.9527E-03
O 0.2957E+01 0.3364E+01 0.3444E+01 -0.4051E-04 -0.1478E-03 -0.1171E-04
H 0.2574E+01 0.4286E+01 0.3505E+01 -0.5264E-04 -0.1459E-03 -0.1933E-04
H 0.2560E+01 0.2790E+01 0.4161E+01 -0.1866E-04 -0.1578E-03 -0.2550E-04
O 0.1281E+01 0.5533E+01 -0.3352E+01 -0.1368E-04 -0.3398E-04 0.4383E-04
H 0.1717E+01 0.5189E+01 -0.4183E+01 0.6987E-03 -0.2173E-03 0.5157E-03
H 0.2880E+00 0.5531E+01 -0.3471E+01 0.9757E-04 -0.9441E-04 -0.7306E-03
O 0.2565E+01 0.6287E+00 0.5719E+00 -0.2546E-04 -0.1398E-03 -0.1366E-04
H 0.2848E+01 0.1456E+01 0.8753E-01 -0.5707E-04 -0.1170E-03 -0.1946E-04
H 0.3359E+01 0.2146E+00 0.1017E+01 -0.4349E-04 -0.1530E-03 -0.5225E-05
O -0.5983E+01 0.3105E+01 -0.3320E+01 -0.5268E-04 -0.9574E-04 -0.4358E-05
H -0.6126E+01 0.2554E+01 -0.2497E+01 0.5654E-03 0.9372E-06 0.1679E-03
H -0.5461E+01 0.2575E+01 -0.3989E+01 -0.2115E-04 0.3842E-04 -0.8600E-04
O -0.2069E+00 -0.5708E+01 -0.1246E+01 -0.4516E-04 -0.1486E-03 -0.1597E-04
H 0.4119E+00 -0.6291E+01 -0.7191E+00 -0.5173E-04 -0.1358E-03 -0.1389E-04
H -0.1043E+01 -0.6215E+01 -0.1457E+01 -0.4311E-04 -0.1521E-03 -0.1067E-04
O 0.3890E+01 0.3153E+01 -0.4760E+01 -0.4392E-04 -0.1481E-03 -0.6864E-05
H 0.4515E+01 0.3043E+01 -0.3988E+01 -0.1539E-04 -0.1281E-03 -0.2852E-04
H 0.4248E+01 0.2658E+01 -0.5552E+01 -0.3636E-04 -0.8653E-04 -0.4197E-04
O 0.8600E-01 0.2594E+01 0.3358E+01 -0.4771E-04 -0.1484E-03 -0.1678E-04
H 0.7794E+00 0.2112E+01 0.3894E+01 -0.4918E-04 -0.1434E-03 -0.2021E-04
H 0.1341E-01 0.3538E+01 0.3680E+01 -0.5238E-04 -0.1463E-03 -0.1291E-04
O -0.5697E+01 -0.8546E+00 -0.8538E-01 -0.5746E-04 -0.1348E-03 -0.1287E-04
H -0.5595E+01 -0.9319E-01 0.5549E+00 0.3342E-04 -0.1529E-03 -0.5765E-05
H -0.5156E+01 -0.1633E+01 0.2341E+00 -0.5797E-04 -0.1259E-03 -0.5003E-04
O -0.3526E+01 0.4754E+01 0.5991E+01 -0.4930E-04 -0.1485E-03 -0.1739E-04
H -0.4216E+01 0.4525E+01 0.6677E+01 -0.5113E-04 -0.1430E-03 -0.1659E-04
H -0.3575E+01 0.5731E+01 0.5782E+01 -0.4646E-04 -0.1474E-03 -0.1568E-04
O 0.1594E+01 0.1526E+01 0.5478E+01 -0.5076E-04 -0.1527E-03 -0.1909E-04
H 0.9098E+00 0.2134E+01 0.5881E+01 -0.4901E-04 -0.1507E-03 0.1061E-04
H 0.1821E+01 0.8023E+00 0.6129E+01 -0.4344E-04 -0.1525E-03 -0.5479E-06
O 0.2429E+01 -0.6253E+01 0.3616E+01 -0.5010E-04 -0.1471E-03 -0.1766E-04
H 0.2258E+01 -0.5332E+01 0.3264E+01 -0.4542E-04 -0.1640E-03 -0.1735E-04
H 0.3304E+01 -0.6267E+01 0.4100E+01 -0.5052E-04 -0.1496E-03 -0.2009E-04
O -0.4186E+01 0.7144E+00 -0.1742E+01 -0.6323E-04 -0.1311E-03 -0.4276E-04
H -0.4857E+01 -0.1340E-01 -0.1602E+01 -0.3445E-04 -0.1690E-03 -0.1368E-04
H -0.4400E+01 0.1207E+01 -0.2586E+01 -0.5929E-04 -0.1429E-03 -0.4838E-04
O -0.4953E+01 -0.1424E+01 -0.5793E+01 -0.5114E-04 -0.1469E-03 -0.1841E-04
H -0.4815E+01 -0.1805E+01 -0.4878E+01 -0.4338E-04 -0.1514E-03 -0.1047E-04
H -0.4627E+01 -0.2076E+01 -0.6478E+01 -0.4743E-04 -0.1524E-03 -0.1212E-04
O -0.1320E+01 0.4288E+01 0.1497E+01 -0.4996E-04 -0.1535E-03 -0.1827E-04
H -0.1936E+01 0.3796E+01 0.2113E+01 -0.6728E-04 -0.1578E-03 -0.2409E-05
H -0.1432E+01 0.5273E+01 0.1629E+01 -0.5542E-04 -0.1482E-03 -0.1770E-04
O -0.3140E+01 -0.2005E+01 -0.3339E+01 -0.5153E-04 -0.1486E-03 -0.1896E-04
H -0.2705E+01 -0.2699E+01 -0.2765E+01 -0.4200E-04 -0.1447E-03 -0.6897E-05
H -0.2437E+01 -0.1434E+01 -0.3763E+01 -0.3986E-04 -0.1393E-03 -0.9751E-05
O -0.6085E+01 -0.4688E+01 0.5794E+01 -0.4850E-04 -0.1404E-03 -0.1787E-04
H -0.5090E+01 -0.4665E+01 0.5890E+01 -0.4823E-04 -0.1497E-03 -0.1282E-04
H -0.6383E+01 -0.5631E+01 0.5642E+01 -0.4905E-04 -0.1396E-03 -0.1764E-04
O 0.5040E+01 0.5296E+01 0.5140E+01 -0.5054E-04 -0.1480E-03 -0.1743E-04
H 0.5409E+01 0.5115E+01 0.4229E+01 -0.4868E-04 -0.1532E-03 -0.2261E-04
H 0.4359E+01 0.4600E+01 0.5369E+01 -0.4511E-04 -0.1526E-03 -0.2014E-04
O 0.3865E+01 0.5394E+01 -0.1694E+01 -0.4989E-04 -0.1543E-03 -0.1803E-04
H 0.3570E+01 0.6337E+01 -0.1848E+01 -0.5118E-04 -0.1470E-03 0.4558E-05
H 0.3151E+01 0.4766E+01 -0.2003E+01 -0.6057E-04 -0.1319E-03 -0.2189E-04
O -0.3482E+01 -0.3660E+01 -0.5781E+01 -0.4959E-04 -0.1494E-03 -0.1819E-04
H -0.2788E+01 -0.2981E+01 -0.5541E+01 -0.4929E-04 -0.1413E-03 -0.1326E-04
H -0.3397E+01 -0.3894E+01 -0.6749E+01 -0.4670E-04 -0.1488E-03 -0.1474E-04
O -0.2422E+01 -0.5402E+01 0.1545E+01 -0.4447E-04 -0.1330E-03 -0.1760E-04
H -0.3383E+01 -0.5646E+01 0.1417E+01 -0.2585E-04 -0.1511E-03 0.2324E-04
H -0.2296E+01 -0.4429E+01 0.1349E+01 -0.6619E-04 -0.1176E-03 -0.2020E-04
O -0.4692E+01 -0.4974E+01 -0.1607E+01 -0.4915E-04 -0.1488E-03 -0.1694E-04
H -0.5333E+01 -0.4206E+01 -0.1598E+01 -0.5253E-04 -0.1399E-03 -0.2070E-04
H -0.5119E+01 -0.5769E+01 -0.1176E+01 -0.4921E-04 -0.1483E-03 -0.1736E-04
O 0.2625E+01 -0.4541E+01 -0.1591E+01 -0.4490E-04 -0.1425E-03 -0.1136E-04
H 0.2115E+01 -0.5034E+01 -0.2295E+01 0.1699E-04 -0.2265E-03 0.8467E-05
H 0.2246E+01 -0.4757E+01 -0.6910E+00 -0.5340E-04 -0.6885E-04 -0.1454E-04
O 0.4606E+01 0.1152E+01 0.4819E+01 -0.4768E-04 -0.1479E-03 -0.1594E-04
H 0.4712E+01 0.1698E+01 0.3988E+01 -0.5098E-04 -0.1362E-03 -0.2193E-04
H 0.4230E+01 0.2555E+00 0.4583E+01 -0.4752E-04 -0.1526E-03 -0.1569E-04
O -0.4463E+01 -0.3239E+01 0.2865E+01 -0.1199E-04 -0.7720E-04 -0.1227E-04
H -0.5448E+01 -0.3387E+01 0.2781E+01 -0.3756E-04 -0.2310E-03 0.2720E-03
H -0.4291E+01 -0.2502E+01 0.3519E+01 -0.6740E-04 -0.2680E-04 -0.6856E-04
O 0.2437E+01 -0.2772E+01 0.4585E+01 -0.4621E-04 -0.1472E-03 -0.1423E-04
H 0.2496E+01 -0.3632E+01 0.5092E+01 -0.4937E-04 -0.1533E-03 -0.1950E-04
H 0.2019E+01 -0.2072E+01 0.5164E+01 -0.3693E-04 -0.1518E-03 -0.3444E-04
O -0.2518E+01 -0.1379E+01 0.4789E+01 0.1452E-04 -0.2123E-04 -0.2604E-04
H -0.1583E+01 -0.1146E+01 0.4522E+01 0.4338E-03 -0.5058E-03 0.1006E-02
H -0.2885E+01 -0.6592E+00 0.5378E+01 -0.9030E-04 -0.4764E-05 -0.1149E-03
O -0.4158E+01 0.3281E+01 0.7861E+00 -0.4660E-04 -0.1439E-03 -0.9188E-05
H -0.4738E+01 0.4080E+01 0.9419E+00 -0.5644E-04 -0.1183E-03 -0.2087E-04
H -0.4199E+01 0.3023E+01 -0.1790E+00 -0.3777E-04 -0.1568E-03 -0.9921E-05
O 0.1715E+01 0.5749E+01 0.1040E+01 0.1798E-03 0.5993E-03 -0.1080E-03
H 0.7898E+00 0.5629E+01 0.1400E+01 0.1521E-02 -0.7083E-03 0.2893E-02
H 0.2039E+01 0.6670E+01 0.1254E+01 0.6885E-04 0.6013E-03 -0.2008E-04
O -0.1632E+01 0.2570E+01 -0.6086E+01 -0.4088E-04 -0.1482E-03 -0.1115E-04
H -0.1596E+01 0.1963E+01 -0.6880E+01 -0.4891E-04 -0.1457E-03 -0.1906E-04
H -0.1837E+01 0.3501E+01 -0.6388E+01 -0.1601E-04 -0.1480E-03 -0.3191E-04
O 0.5259E+01 -0.3587E+01 0.3503E+01 -0.1737E-04 0.3064E-02 -0.1317E-03
H 0.4986E+01 -0.4508E+01 0.3779E+01 0.8273E-02 0.9052E-03 0.6054E-03
H 0.5043E+01 -0.2941E+01 0.4235E+01 -0.6284E-03 0.9617E-03 0.1507E-02
O 0.5217E+01 -0.3482E+01 -0.4031E+01 -0.5457E-04 -0.1529E-03 -0.1348E-04
H 0.5815E+01 -0.3846E+01 -0.3316E+01 -0.7919E-04 -0.2377E-03 -0.1041E-04
H 0.5515E+01 -0.3825E+01 -0.4922E+01 0.1591E-05 -0.9932E-04 -0.4614E-04
O 0.2231E+01 -0.7186E+00 -0.4931E+01 0.1027E-03 0.3102E-03 -0.1522E-04
H 0.3137E+01 -0.1142E+01 -0.4900E+01 0.2979E-03 0.8504E-03 0.5220E-03
H 0.1534E+01 -0.1409E+01 -0.4736E+01 0.4036E-03 0.5639E-04 -0.4294E-04
O -0.4087E+01 0.1275E+01 -0.4619E+01 -0.5122E-04 -0.1475E-03 -0.1550E-04
H -0.3161E+01 0.1536E+01 -0.4890E+01 -0.4062E-04 -0.1703E-03 -0.2075E-04
H -0.4453E+01 0.6146E+00 -0.5275E+01 -0.2841E-04 -0.1592E-03 -0.4017E-04
O -0.3513E+01 -0.3312E+00 -0.9526E-01 -0.1636E-04 -0.1308E-03 -0.6456E-05
H -0.4091E+01 -0.2716E+00 0.7186E+00 0.3317E-03 -0.2481E-03 0.2687E-03
H -0.3957E+01 -0.9115E+00 -0.7779E+00 -0.1879E-03 -0.1052E-03 0.8341E-04
O 0.5061E+00 -0.2646E+01 -0.1340E-01 -0.3537E-04 -0.1622E-03 -0.1374E-04
H 0.1269E+01 -0.2797E+01 -0.6418E+00 -0.4681E-04 -0.1398E-03 -0.2390E-04
H 0.7435E-01 -0.3521E+01 0.2028E+00 -0.5380E-04 -0.1445E-03 -0.1953E-04
O -0.4919E+01 0.8912E+00 0.5097E+01 -0.3928E-04 -0.1221E-03 -0.1522E-04
H -0.5797E+01 0.1332E+01 0.4909E+01 -0.1441E-04 -0.5890E-04 0.1945E-04
H -0.5078E+01 -0.2580E-01 0.5463E+01 -0.5254E-04 -0.1129E-03 -0.1897E-04
O -0.3365E+01 0.1508E+00 0.2287E+01 -0.5087E-04 -0.1485E-03 -0.1494E-04
H -0.3381E+01 0.1111E+01 0.2565E+01 -0.4482E-04 -0.1392E-03 -0.1476E-04
H -0.3105E+01 -0.4175E+00 0.3068E+01 -0.4419E-04 -0.1467E-03 -0.1741E-04
O 0.5636E+01 0.3248E+01 0.2647E+01 -0.4959E-04 -0.1573E-03 -0.1759E-04
H 0.6229E+01 0.2739E+01 0.2023E+01 -0.5178E-04 -0.1471E-03 0.2813E-05
H 0.4686E+01 0.2973E+01 0.2503E+01 -0.5756E-04 -0.1404E-03 -0.2055E-04
end

Gets Around
Threads 1
Posts 147
The geometry block interprets the extra three columns as the Cartesian components of the velocities
http://www.nwchem-sw.org/index.php/Release66:Geometry#Cartesian_coordinate_input

Clicked A Few Times
Threads 5
Posts 12
OK, I see. Thanks a lot!


Forum >> NWChem's corner >> QMMM



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC