{"id":1069,"date":"2013-11-01T21:09:27","date_gmt":"2013-11-01T13:09:27","guid":{"rendered":"http:\/\/www.hsyyf.me\/?p=1069"},"modified":"2014-08-13T12:19:43","modified_gmt":"2014-08-13T04:19:43","slug":"vnl%e8%bd%acgaussian%e8%84%9a%e6%9c%ac","status":"publish","type":"post","link":"https:\/\/www.hsyyf.me\/?p=1069","title":{"rendered":"VNL\u8f6cGaussian\u811a\u672c"},"content":{"rendered":"

\u6700\u8fd1\u5728\u7528\u9ad8\u65af\u7b97\u5206\u5b50\u7ed3\u6784\uff0cVNL\u6587\u4ef6\u624b\u52a8\u6539\u6210Gaussian\u6587\u4ef6\u5404\u79cd\u75db\u82e6\uff0c\u624b\u52a8\u5199\u4e86\u4e00\u4e2a\u8f6c\u6362\u811a\u672c\uff0c\u628a\u539f\u5b50\u7ed3\u6784\u548c\u5750\u6807\u590d\u5236\u8fdb\u53bb\u5c31\u53ef\u4ee5\u4e86\u3002<\/p>\n

def Transfer(elements,coordinates):
\n f=open(\"data.gjf\",\"w\")
\n f.write('%chk=data.chk\\n%mem=8GB\\n%nproc=4\\n#\\n\\nTitle\\n\\n0 1\\n')
\n Temp=' ';
\n n=len(elements)
\n for i in range(n):
\n f.write(elements[i])
\n f.write(Temp)
\n f.write(str(coordinates[i][0]))
\n f.write(Temp)
\n f.write(str(coordinates[i][1]))
\n f.write(Temp)
\n f.write(str(coordinates[i][2]))
\n f.write('\\n')
\n f.close()<\/p>\n

Carbon='C'
\nHydrogen='H'
\nIron='Fe'
\nGold='Au'
\nNitrogen='N'
\nSulfur='S'<\/p>\n

# Scattering elements and coordinates
\nelements=[Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Carbon, Carbon, Carbon, Carbon,
\n Carbon, Nitrogen, Carbon, Carbon,
\n Nitrogen, Carbon, Carbon, Carbon,
\n Carbon, Carbon, Carbon, Carbon,
\n Carbon, Nitrogen, Carbon, Carbon,
\n Nitrogen, Carbon, Carbon, Carbon,
\n Carbon, Carbon, Carbon, Carbon,
\n Carbon, Carbon, Carbon, Carbon,
\n Carbon, Carbon, Carbon, Carbon,
\n Hydrogen, Hydrogen, Hydrogen, Hydrogen,
\n Hydrogen, Hydrogen, Hydrogen, Hydrogen,
\n Hydrogen, Hydrogen, Sulfur, Hydrogen,
\n Hydrogen, Hydrogen, Hydrogen, Hydrogen,
\n Hydrogen, Sulfur, Hydrogen, Hydrogen,
\n Hydrogen, Hydrogen, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold, Gold, Gold,
\n Gold, Gold] <\/p>\n

## Scattering coordinates
\ncoordinates=[[ 0.00000000e+00, 0.00000000e+00, 4.70886880e+00],
\n [ 4.44089210e-16, 1.66483653e+00, 7.06330329e+00],
\n [ -1.44179070e+00, 2.49725485e+00, 4.70886880e+00],
\n [ -1.44179070e+00, 4.16209126e+00, 7.06330329e+00],
\n [ -2.88358140e+00, 4.99450970e+00, 4.70886880e+00],
\n [ -2.88358140e+00, 6.65934610e+00, 7.06330329e+00],
\n [ -4.32537222e+00, 7.49176455e+00, 4.70886880e+00],
\n [ -4.32537222e+00, 9.15660095e+00, 7.06330329e+00],
\n [ 2.88358140e+00, 0.00000000e+00, 4.70886880e+00],
\n [ 2.88358140e+00, 1.66483653e+00, 7.06330329e+00],
\n [ 1.44179070e+00, 2.49725485e+00, 4.70886880e+00],
\n [ 1.44179070e+00, 4.16209126e+00, 7.06330329e+00],
\n [ -9.99999994e-09, 4.99450970e+00, 4.70886880e+00],
\n [ -9.99999905e-09, 6.65934610e+00, 7.06330329e+00],
\n [ -1.44179070e+00, 7.49176455e+00, 4.70886880e+00],
\n [ -1.44179070e+00, 9.15660095e+00, 7.06330329e+00],
\n [ 5.76716280e+00, 0.00000000e+00, 4.70886880e+00],
\n [ 5.76716280e+00, 1.66483653e+00, 7.06330329e+00],
\n [ 4.32537222e+00, 2.49725485e+00, 4.70886880e+00],
\n [ 4.32537222e+00, 4.16209126e+00, 7.06330329e+00],
\n [ 2.88358140e+00, 4.99450970e+00, 4.70886880e+00],
\n [ 2.88358140e+00, 6.65934610e+00, 7.06330329e+00],
\n [ 1.44179070e+00, 7.49176455e+00, 4.70886880e+00],
\n [ 1.44179070e+00, 9.15660095e+00, 7.06330329e+00],
\n [ 8.65074444e+00, 0.00000000e+00, 4.70886880e+00],
\n [ 8.65074444e+00, 1.66483653e+00, 7.06330329e+00],
\n [ 7.20895386e+00, 2.49725485e+00, 4.70886880e+00],
\n [ 7.20895386e+00, 4.16209126e+00, 7.06330329e+00],
\n [ 5.76716280e+00, 4.99450970e+00, 4.70886880e+00],
\n [ 5.76716280e+00, 6.65934610e+00, 7.06330329e+00],
\n [ 4.32537222e+00, 7.49176455e+00, 4.70886880e+00],
\n [ 4.32537222e+00, 9.15660095e+00, 7.06330329e+00],
\n [ 0.00000000e+00, 0.00000000e+00, 9.41773778e+00],
\n [ -1.44179070e+00, 2.49725485e+00, 9.41773778e+00],
\n [ -2.88358140e+00, 4.99450970e+00, 9.41773778e+00],
\n [ -4.32537222e+00, 7.49176455e+00, 9.41773778e+00],
\n [ 2.88358140e+00, 0.00000000e+00, 9.41773778e+00],
\n [ 1.44179070e+00, 2.49725485e+00, 9.41773778e+00],
\n [ -9.99999994e-09, 4.99450970e+00, 9.41773778e+00],
\n [ -1.44179070e+00, 7.49176455e+00, 9.41773778e+00],
\n [ 5.76716280e+00, 0.00000000e+00, 9.41773778e+00],
\n [ 4.32537222e+00, 2.49725485e+00, 9.41773778e+00],
\n [ 2.88358140e+00, 4.99450970e+00, 9.41773778e+00],
\n [ 1.44179070e+00, 7.49176455e+00, 9.41773778e+00],
\n [ 8.65074444e+00, 0.00000000e+00, 9.41773778e+00],
\n [ 7.20895386e+00, 2.49725485e+00, 9.41773778e+00],
\n [ 5.76716280e+00, 4.99450970e+00, 9.41773778e+00],
\n [ 4.32537222e+00, 7.49176455e+00, 9.41773778e+00],
\n [ 0.00000000e+00, 6.65934992e+00, 1.17721689e+01],
\n [ 2.88357997e+00, 6.65934992e+00, 1.17721689e+01],
\n [ 1.44178998e+00, 4.16208982e+00, 1.17721689e+01],
\n [ 1.44178998e+00, 5.82693005e+00, 1.41265991e+01],
\n [ 1.61401999e+00, 3.11600018e+00, 2.49839953e+01],
\n [ 1.65762007e+00, 2.55208015e+00, 2.62577971e+01],
\n [ 1.64859998e+00, 3.17923999e+00, 2.75078962e+01],
\n [ 1.53460014e+00, 3.31410003e+00, 2.27212961e+01],
\n [ 1.58970010e+00, 2.40047002e+00, 2.37421969e+01],
\n [ 1.58231008e+00, 4.45072985e+00, 2.46654966e+01],
\n [ 1.73837006e+00, 2.43069005e+00, 2.87551954e+01],
\n [ 1.70816004e+00, 3.34712005e+00, 2.97537954e+01],
\n [ 1.56146991e+00, 4.51820993e+00, 2.77460955e+01],
\n [ 1.48399007e+00, 5.87482977e+00, 2.26534956e+01],
\n [ 1.44935000e+00, 7.10873985e+00, 2.33438967e+01],
\n [ 1.53741014e+00, 4.62734985e+00, 2.33025969e+01],
\n [ 1.41015995e+00, 8.58279991e+00, 2.49410971e+01],
\n [ 1.38249004e+00, 9.20921993e+00, 2.61912954e+01],
\n [ 1.40069997e+00, 8.64422989e+00, 2.74652956e+01],
\n [ 1.45685995e+00, 8.41913986e+00, 2.26945971e+01],
\n [ 1.42400014e+00, 9.33553028e+00, 2.36931971e+01],
\n [ 1.42989004e+00, 7.24107981e+00, 2.47032965e+01],
\n [ 1.33337009e+00, 9.35589981e+00, 2.87076967e+01],
\n [ 1.36664999e+00, 8.44125938e+00, 2.97285956e+01],
\n [ 1.48279011e+00, 7.31153965e+00, 2.77833956e+01],
\n [ 1.47015011e+00, 7.13243961e+00, 2.91465967e+01],
\n [ 1.52854002e+00, 5.88519001e+00, 2.97956961e+01],
\n [ 1.58622992e+00, 4.65224981e+00, 2.91051958e+01],
\n [ 1.40487993e+00, 5.86722994e+00, 1.83322981e+01],
\n [ 3.30520004e-01, 6.39085007e+00, 1.90617979e+01],
\n [ 3.62600058e-01, 6.39199972e+00, 2.04547976e+01],
\n [ 1.45944011e+00, 5.87400007e+00, 2.11608961e+01],
\n [ 2.52909994e+00, 5.35194969e+00, 2.04153975e+01],
\n [ 2.50734997e+00, 5.34707975e+00, 1.90231970e+01],
\n [ 1.52636993e+00, 5.88487005e+00, 3.12885969e+01],
\n [ 4.84969944e-01, 5.28101969e+00, 3.20121954e+01],
\n [ 4.76579994e-01, 5.28035975e+00, 3.34042967e+01],
\n [ 1.51823008e+00, 5.88866997e+00, 3.41175955e+01],
\n [ 2.56346989e+00, 6.49469995e+00, 3.34102972e+01],
\n [ 2.56219006e+00, 6.49029970e+00, 3.20166967e+01],
\n [ 1.70467007e+00, 1.46648991e+00, 2.62720965e+01],
\n [ 1.48803008e+00, 3.11226010e+00, 2.16614969e+01],
\n [ 1.60194004e+00, 1.32142997e+00, 2.36614969e+01],
\n [ 1.82535994e+00, 1.35383999e+00, 2.88354967e+01],
\n [ 1.77306998e+00, 3.17348003e+00, 3.08184965e+01],
\n [ 1.34008014e+00, 1.02950296e+01, 2.61769961e+01],
\n [ 1.49588001e+00, 8.59688950e+00, 2.16292971e+01],
\n [ 1.42235005e+00, 1.04158297e+01, 2.36124971e+01],
\n [ 1.25762999e+00, 1.04323301e+01, 2.87887953e+01],
\n [ 1.31677997e+00, 8.63879967e+00, 3.07890967e+01],
\n [ 1.44178998e+00, 5.82693005e+00, 1.65465983e+01],
\n [ -5.38360000e-01, 6.79343987e+00, 1.85479982e+01],
\n [ -4.83530015e-01, 6.79189968e+00, 2.10061968e+01],
\n [ 3.39748001e+00, 4.95776987e+00, 2.09354971e+01],
\n [ 3.35413980e+00, 4.94447994e+00, 1.84737986e+01],
\n [ -3.35060030e-01, 4.81481981e+00, 3.14737967e+01],
\n [ -3.46239954e-01, 4.81056976e+00, 3.39363974e+01],
\n [ 1.44331992e+00, 5.85095978e+00, 3.59021986e+01],
\n [ 3.38628006e+00, 6.96559000e+00, 3.39415968e+01],
\n [ 3.38789988e+00, 6.95269966e+00, 3.14831961e+01],
\n [ 1.56031001e+00, 5.23467970e+00, 2.53133963e+01],
\n [ 1.51687992e+00, 6.52804995e+00, 2.71353968e+01],
\n [ 0.00000000e+00, 6.65934992e+00, 4.06766279e+01],
\n [ 1.44178998e+00, 4.16208982e+00, 4.06766279e+01],
\n [ 2.88357997e+00, 6.65934992e+00, 4.06766279e+01],
\n [ 1.44178998e+00, 5.82693005e+00, 3.83222006e+01],
\n [ 0.00000000e+00, 0.00000000e+00, 4.30333021e+01],
\n [ 4.44089210e-16, 1.66483653e+00, 4.53877371e+01],
\n [ -1.44179070e+00, 2.49725485e+00, 4.30333021e+01],
\n [ -1.44179070e+00, 4.16209126e+00, 4.53877371e+01],
\n [ -2.88358140e+00, 4.99450970e+00, 4.30333021e+01],
\n [ -2.88358140e+00, 6.65934610e+00, 4.53877371e+01],
\n [ -4.32537222e+00, 7.49176455e+00, 4.30333021e+01],
\n [ -4.32537222e+00, 9.15660095e+00, 4.53877371e+01],
\n [ 2.88358140e+00, 0.00000000e+00, 4.30333021e+01],
\n [ 2.88358140e+00, 1.66483653e+00, 4.53877371e+01],
\n [ 1.44179070e+00, 2.49725485e+00, 4.30333021e+01],
\n [ 1.44179070e+00, 4.16209126e+00, 4.53877371e+01],
\n [ -9.99999994e-09, 4.99450970e+00, 4.30333021e+01],
\n [ -9.99999905e-09, 6.65934610e+00, 4.53877371e+01],
\n [ -1.44179070e+00, 7.49176455e+00, 4.30333021e+01],
\n [ -1.44179070e+00, 9.15660095e+00, 4.53877371e+01],
\n [ 5.76716280e+00, 0.00000000e+00, 4.30333021e+01],
\n [ 5.76716280e+00, 1.66483653e+00, 4.53877371e+01],
\n [ 4.32537222e+00, 2.49725485e+00, 4.30333021e+01],
\n [ 4.32537222e+00, 4.16209126e+00, 4.53877371e+01],
\n [ 2.88358140e+00, 4.99450970e+00, 4.30333021e+01],
\n [ 2.88358140e+00, 6.65934610e+00, 4.53877371e+01],
\n [ 1.44179070e+00, 7.49176455e+00, 4.30333021e+01],
\n [ 1.44179070e+00, 9.15660095e+00, 4.53877371e+01],
\n [ 8.65074444e+00, 0.00000000e+00, 4.30333021e+01],
\n [ 8.65074444e+00, 1.66483653e+00, 4.53877371e+01],
\n [ 7.20895386e+00, 2.49725485e+00, 4.30333021e+01],
\n [ 7.20895386e+00, 4.16209126e+00, 4.53877371e+01],
\n [ 5.76716280e+00, 4.99450970e+00, 4.30333021e+01],
\n [ 5.76716280e+00, 6.65934610e+00, 4.53877371e+01],
\n [ 4.32537222e+00, 7.49176455e+00, 4.30333021e+01],
\n [ 4.32537222e+00, 9.15660095e+00, 4.53877371e+01]]<\/p>\n

Transfer(elements,coordinates)
\n<\/code><\/p>\n","protected":false},"excerpt":{"rendered":"

\u6700\u8fd1\u5728\u7528\u9ad8\u65af\u7b97\u5206\u5b50\u7ed3\u6784\uff0cVNL\u6587\u4ef6\u624b\u52a8\u6539\u6210Gaussian\u6587\u4ef6\u5404\u79cd\u75db\u82e6\uff0c\u624b\u52a8\u5199\u4e86\u4e00\u4e2a\u8f6c\u6362\u811a\u672c\uff0c\u628a\u539f\u5b50\u7ed3\u6784\u548c\u5750\u6807 […]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"ngg_post_thumbnail":0,"footnotes":""},"categories":[3],"tags":[],"class_list":["post-1069","post","type-post","status-publish","format-standard","hentry","category-3"],"_links":{"self":[{"href":"https:\/\/www.hsyyf.me\/index.php?rest_route=\/wp\/v2\/posts\/1069","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.hsyyf.me\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.hsyyf.me\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.hsyyf.me\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.hsyyf.me\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1069"}],"version-history":[{"count":0,"href":"https:\/\/www.hsyyf.me\/index.php?rest_route=\/wp\/v2\/posts\/1069\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.hsyyf.me\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1069"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.hsyyf.me\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1069"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.hsyyf.me\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1069"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}