计算化学公社

标题: ORCA算过渡态的一些问题 [打印本页]

作者
Author: dingliping1108 时间: 2016-7-25 13:15
标题: ORCA算过渡态的一些问题
请教各位老师，同样的74个原子，为什么我给下面这个命令计算hess要24h
! B3LYP RIJCOSX def2-TZVP def2-TZVP/J TightSCF Opt freq

%geom Calc_Hess true

但是给下面这个命令计算hess要70h??

! B3LYP RIJCOSX def2-TZVP def2-TZVP/JK TightSCF OptTS freq Grid4  SlowConv
%geom Calc_Hess true

在优化过渡态时，如果优化之前计算hess时，其中有一圈未收敛可以继续往下算吗？第15圈未收敛，但是16 17圈收敛了，这种情况应该继续让他算下去吗？？

IBatch 15 (of 26)
  Iteration 0: MaxR=  0.168622689
  Iteration 1: MaxR=  0.128390809
  Iteration 2: MaxR=  0.010572021
  Iteration 3: MaxR=  0.006016804
  Iteration 4: MaxR=  0.002491245
  Iteration 5: MaxR=  0.000930865
  Iteration 6: MaxR=  0.000420560
  Iteration 7: MaxR=  0.000169603
  Iteration 8: MaxR=  0.000087736
  Iteration 9: MaxR=  0.000041802
  Iteration  10: MaxR=  0.000022866
  Iteration  11: MaxR=  0.000010955
  Iteration  12: MaxR=  0.000004845
  Iteration  13: MaxR=  0.000002261
  Iteration  14: MaxR=  0.000000995
  Iteration  15: MaxR=  0.000000565
  Iteration  16: MaxR=  0.000000287
  Iteration  17: MaxR=  0.000000133
  Iteration  18: MaxR=  0.000000059
  Iteration  19: MaxR=  0.000000030
  Iteration  20: MaxR=  0.000000013
  Iteration  21: MaxR=  0.000000020
  Iteration  22: MaxR=  0.000000014
  Iteration  23: MaxR=  0.000000020
  Iteration  24: MaxR=  0.000000015
  Iteration  25: MaxR=  0.000000014
  Iteration  26: MaxR=  0.000000012
  Iteration  27: MaxR=  0.000000014
  Iteration  28: MaxR=  0.000000012
  Iteration  29: MaxR=  0.000000011
  Iteration  30: MaxR=  0.000000014
  Iteration  31: MaxR=  0.000000014
  Iteration  32: MaxR=  0.000000013
  Iteration  33: MaxR=  0.000000012
  Iteration  34: MaxR=  0.000000011
  Iteration  35: MaxR=  0.000000011
  Iteration  36: MaxR=  0.000000011
  Iteration  37: MaxR=  0.000000011
  Iteration  38: MaxR=  0.000000013
  Iteration  39: MaxR=  0.000000013
  Iteration  40: MaxR=  0.000000011
  Iteration  41: MaxR=  0.000000011
  Iteration  42: MaxR=  0.000000011
  Iteration  43: MaxR=  0.000000013
  Iteration  44: MaxR=  0.000000013
  Iteration  45: MaxR=  0.000000011
  Iteration  46: MaxR=  0.000000011
  Iteration  47: MaxR=  0.000000013
  Iteration  48: MaxR=  0.000000011
  Iteration  49: MaxR=  0.000000011
  Iteration  50: MaxR=  0.000000011
  Iteration  51: MaxR=  0.000000011
  Iteration  52: MaxR=  0.000000011
  Iteration  53: MaxR=  0.000000011
  Iteration  54: MaxR=  0.000000011
  Iteration  55: MaxR=  0.000000011
  Iteration  56: MaxR=  0.000000011
  Iteration  57: MaxR=  0.000000011
  Iteration  58: MaxR=  0.000000011
  Iteration  59: MaxR=  0.000000011
  Iteration  60: MaxR=  0.000000011
  Iteration  61: MaxR=  0.000000011
  Iteration  62: MaxR=  0.000000011
  Iteration  63: MaxR=  0.000000011
  Iteration  64: MaxR=  0.000000011
  Iteration  65: MaxR=  0.000000011
  Iteration  66: MaxR=  0.000000011
  Iteration  67: MaxR=  0.000000011
  Iteration  68: MaxR=  0.000000024
  Iteration  69: MaxR=  0.000000018
  Iteration  70: MaxR=  0.000000015
  Iteration  71: MaxR=  0.000000014
  Iteration  72: MaxR=  0.000000014
  Iteration  73: MaxR=  0.000000013
  Iteration  74: MaxR=  0.000000013
  Iteration  75: MaxR=  0.000000013
  Iteration  76: MaxR=  0.000000013
  Iteration  77: MaxR=  0.000000013
  Iteration  78: MaxR=  0.000000013
  Iteration  79: MaxR=  0.000000013
  Iteration  80: MaxR=  0.000000013
  Iteration  81: MaxR=  0.000000013
  Iteration  82: MaxR=  0.000000013
  Iteration  83: MaxR=  0.000000013
  Iteration  84: MaxR=  0.000000013
  Iteration  85: MaxR=  0.000000013
  Iteration  86: MaxR=  0.000000013
  Iteration  87: MaxR=  0.000000013
  Iteration  88: MaxR=  0.000000024
  Iteration  89: MaxR=  0.000000019
  Iteration  90: MaxR=  0.000000014
  Iteration  91: MaxR=  0.000000012
  Iteration  92: MaxR=  0.000000012
  Iteration  93: MaxR=  0.000000011
  Iteration  94: MaxR=  0.000000011
  Iteration  95: MaxR=  0.000000011
  Iteration  96: MaxR=  0.000000011
  Iteration  97: MaxR=  0.000000011
  Iteration  98: MaxR=  0.000000011
  Iteration  99: MaxR=  0.000000011
  Iteration 100: MaxR=  0.000000011
  Iteration 101: MaxR=  0.000000011
  Iteration 102: MaxR=  0.000000011
  Iteration 103: MaxR=  0.000000011
  Iteration 104: MaxR=  0.000000011
  Iteration 105: MaxR=  0.000000011
  Iteration 106: MaxR=  0.000000011
  Iteration 107: MaxR=  0.000000013
  Iteration 108: MaxR=  0.000000011
  Iteration 109: MaxR=  0.000000011
  Iteration 110: MaxR=  0.000000011
  Iteration 111: MaxR=  0.000000011
  Iteration 112: MaxR=  0.000000011
  Iteration 113: MaxR=  0.000000011
  Iteration 114: MaxR=  0.000000011
  Iteration 115: MaxR=  0.000000011
  Iteration 116: MaxR=  0.000000011
  Iteration 117: MaxR=  0.000000011
  Iteration 118: MaxR=  0.000000011
  Iteration 119: MaxR=  0.000000011
  Iteration 120: MaxR=  0.000000011
  Iteration 121: MaxR=  0.000000011
  Iteration 122: MaxR=  0.000000011
  Iteration 123: MaxR=  0.000000011
  Iteration 124: MaxR=  0.000000011
  Iteration 125: MaxR=  0.000000011
  Iteration 126: MaxR=  0.000000011
  Iteration 127: MaxR=  0.000000011

                        ***********
                        *E R R O R*
      ******************       ******************
      *** THE CP-SCF CALCULATION IS UNCONVERGED ***
      *********************************************

IBatch 16 (of 26)
  Iteration 0: MaxR=  0.150320375
  Iteration 1: MaxR=  0.091825669
  Iteration 2: MaxR=  0.009969519
  Iteration 3: MaxR=  0.005001100
  Iteration 4: MaxR=  0.001500520
  Iteration 5: MaxR=  0.000657137
  Iteration 6: MaxR=  0.000326476
  Iteration 7: MaxR=  0.000173044
  Iteration 8: MaxR=  0.000095933
  Iteration 9: MaxR=  0.000045125
  Iteration  10: MaxR=  0.000022541
  Iteration  11: MaxR=  0.000011208
  Iteration  12: MaxR=  0.000004984
  Iteration  13: MaxR=  0.000002281
  Iteration  14: MaxR=  0.000001091
  Iteration  15: MaxR=  0.000000542
  Iteration  16: MaxR=  0.000000254
  Iteration  17: MaxR=  0.000000134
  Iteration  18: MaxR=  0.000000056
  Iteration  19: MaxR=  0.000000027
  Iteration  20: MaxR=  0.000000013
  Iteration  21: MaxR=  0.000000007

*** THE CP-SCF HAS CONVERGED ***

作者
Author: sobereva 时间: 2016-7-25 16:01
可以继续算
/JK比/J大，grid4比默认又高，耗时高两倍是正常的。

作者
Author: dingliping1108 时间: 2016-7-26 09:22

sobereva 发表于 2016-7-25 16:01
可以继续算
/JK比/J大，grid4比默认又高，耗时高两倍是正常的。

请教sob老师，hess计算过程中，第15圈未收敛，算到后面第25、26圈也未收敛，还可以继续往下算吗？？

作者
Author: sobereva 时间: 2016-7-26 12:44

dingliping1108 发表于 2016-7-26 09:22
请教sob老师，hess计算过程中，第15圈未收敛，算到后面第25、26圈也未收敛，还可以继续往下算吗？？

还是要看收敛趋势，如果能量、受力、结构都有收敛的趋势可以往下算

作者
Author: dingliping1108 时间: 2016-7-26 16:26

sobereva 发表于 2016-7-26 12:44
还是要看收敛趋势，如果能量、受力、结构都有收敛的趋势可以往下算

请教sob老师，这个怎么看收敛趋势，判断是不是要继续往下算？是不是MAxR值越来越小就可以继续算下去？？下面是我第25和第26圈计算的情况。
IBatch 25 (of 26)
  Iteration 0: MaxR=  0.167779482
  Iteration 1: MaxR=  0.102990883
  Iteration 2: MaxR=  0.011991563
  Iteration 3: MaxR=  0.006482948
  Iteration 4: MaxR=  0.001813335
  Iteration 5: MaxR=  0.000552383
  Iteration 6: MaxR=  0.000273940
  Iteration 7: MaxR=  0.000094172
  Iteration 8: MaxR=  0.000035665
  Iteration 9: MaxR=  0.000015159
  Iteration  10: MaxR=  0.000006551
  Iteration  11: MaxR=  0.000003186
  Iteration  12: MaxR=  0.000001509
  Iteration  13: MaxR=  0.000000622
  Iteration  14: MaxR=  0.000000292
  Iteration  15: MaxR=  0.000000170
  Iteration  16: MaxR=  0.000000097
  Iteration  17: MaxR=  0.000000066
  Iteration  18: MaxR=  0.000000051
  Iteration  19: MaxR=  0.000000045
  Iteration  20: MaxR=  0.000000037
  Iteration  21: MaxR=  0.000000033
  Iteration  22: MaxR=  0.000000039
  Iteration  23: MaxR=  0.000000029
  Iteration  24: MaxR=  0.000000026
  Iteration  25: MaxR=  0.000000040
  Iteration  26: MaxR=  0.000000039
  Iteration  27: MaxR=  0.000000038
  Iteration  28: MaxR=  0.000000027
  Iteration  29: MaxR=  0.000000026
  Iteration  30: MaxR=  0.000000026
  Iteration  31: MaxR=  0.000000025
  Iteration  32: MaxR=  0.000000025
  Iteration  33: MaxR=  0.000000025
  Iteration  34: MaxR=  0.000000025
  Iteration  35: MaxR=  0.000000024
  Iteration  36: MaxR=  0.000000025
  Iteration  37: MaxR=  0.000000025
  Iteration  38: MaxR=  0.000000025
  Iteration  39: MaxR=  0.000000026
  Iteration  40: MaxR=  0.000000025
  Iteration  41: MaxR=  0.000000026
  Iteration  42: MaxR=  0.000000026
  Iteration  43: MaxR=  0.000000026
  Iteration  44: MaxR=  0.000000025
  Iteration  45: MaxR=  0.000000025
  Iteration  46: MaxR=  0.000000024
  Iteration  47: MaxR=  0.000000025
  Iteration  48: MaxR=  0.000000061
  Iteration  49: MaxR=  0.000000046
  Iteration  50: MaxR=  0.000000024
  Iteration  51: MaxR=  0.000000043
  Iteration  52: MaxR=  0.000000042
  Iteration  53: MaxR=  0.000000041
  Iteration  54: MaxR=  0.000000040
  Iteration  55: MaxR=  0.000000023
  Iteration  56: MaxR=  0.000000023
  Iteration  57: MaxR=  0.000000023
  Iteration  58: MaxR=  0.000000023
  Iteration  59: MaxR=  0.000000023
  Iteration  60: MaxR=  0.000000023
  Iteration  61: MaxR=  0.000000023
  Iteration  62: MaxR=  0.000000023
  Iteration  63: MaxR=  0.000000023
  Iteration  64: MaxR=  0.000000024
  Iteration  65: MaxR=  0.000000024
  Iteration  66: MaxR=  0.000000023
  Iteration  67: MaxR=  0.000000022
  Iteration  68: MaxR=  0.000000022
  Iteration  69: MaxR=  0.000000022
  Iteration  70: MaxR=  0.000000024
  Iteration  71: MaxR=  0.000000023
  Iteration  72: MaxR=  0.000000024
  Iteration  73: MaxR=  0.000000022
  Iteration  74: MaxR=  0.000000022
  Iteration  75: MaxR=  0.000000061
  Iteration  76: MaxR=  0.000000046
  Iteration  77: MaxR=  0.000000022
  Iteration  78: MaxR=  0.000000022
  Iteration  79: MaxR=  0.000000021
  Iteration  80: MaxR=  0.000000022
  Iteration  81: MaxR=  0.000000020
  Iteration  82: MaxR=  0.000000020
  Iteration  83: MaxR=  0.000000021
  Iteration  84: MaxR=  0.000000021
  Iteration  85: MaxR=  0.000000022
  Iteration  86: MaxR=  0.000000023
  Iteration  87: MaxR=  0.000000021
  Iteration  88: MaxR=  0.000000021
  Iteration  89: MaxR=  0.000000020
  Iteration  90: MaxR=  0.000000022
  Iteration  91: MaxR=  0.000000042
  Iteration  92: MaxR=  0.000000023
  Iteration  93: MaxR=  0.000000021
  Iteration  94: MaxR=  0.000000022
  Iteration  95: MaxR=  0.000000022
  Iteration  96: MaxR=  0.000000023
  Iteration  97: MaxR=  0.000000023
  Iteration  98: MaxR=  0.000000024
  Iteration  99: MaxR=  0.000000022
  Iteration 100: MaxR=  0.000000025
  Iteration 101: MaxR=  0.000000022
  Iteration 102: MaxR=  0.000000021
  Iteration 103: MaxR=  0.000000022
  Iteration 104: MaxR=  0.000000042
  Iteration 105: MaxR=  0.000000022
  Iteration 106: MaxR=  0.000000022
  Iteration 107: MaxR=  0.000000022
  Iteration 108: MaxR=  0.000000021
  Iteration 109: MaxR=  0.000000042
  Iteration 110: MaxR=  0.000000021
  Iteration 111: MaxR=  0.000000021
  Iteration 112: MaxR=  0.000000021
  Iteration 113: MaxR=  0.000000021
  Iteration 114: MaxR=  0.000000021
  Iteration 115: MaxR=  0.000000021
  Iteration 116: MaxR=  0.000000021
  Iteration 117: MaxR=  0.000000022
  Iteration 118: MaxR=  0.000000021
  Iteration 119: MaxR=  0.000000021
  Iteration 120: MaxR=  0.000000021
  Iteration 121: MaxR=  0.000000021
  Iteration 122: MaxR=  0.000000021
  Iteration 123: MaxR=  0.000000021
  Iteration 124: MaxR=  0.000000021
  Iteration 125: MaxR=  0.000000021
  Iteration 126: MaxR=  0.000000021
  Iteration 127: MaxR=  0.000000021

                        ***********
                        *E R R O R*
      ******************       ******************
      *** THE CP-SCF CALCULATION IS UNCONVERGED ***
      *********************************************

IBatch 26 (of 26)
  Iteration 0: MaxR=  0.123781885
  Iteration 1: MaxR=  0.074440542
  Iteration 2: MaxR=  0.005577439
  Iteration 3: MaxR=  0.002600063
  Iteration 4: MaxR=  0.001441636
  Iteration 5: MaxR=  0.000309058
  Iteration 6: MaxR=  0.000156104
  Iteration 7: MaxR=  0.000050459
  Iteration 8: MaxR=  0.000019006
  Iteration 9: MaxR=  0.000009196
  Iteration  10: MaxR=  0.000004332
  Iteration  11: MaxR=  0.000002013
  Iteration  12: MaxR=  0.000000928
  Iteration  13: MaxR=  0.000000433
  Iteration  14: MaxR=  0.000000242
  Iteration  15: MaxR=  0.000000148
  Iteration  16: MaxR=  0.000000087
  Iteration  17: MaxR=  0.000000056
  Iteration  18: MaxR=  0.000000081
  Iteration  19: MaxR=  0.000000071
  Iteration  20: MaxR=  0.000000067
  Iteration  21: MaxR=  0.000000059
  Iteration  22: MaxR=  0.000000044
  Iteration  23: MaxR=  0.000000039
  Iteration  24: MaxR=  0.000000033
  Iteration  25: MaxR=  0.000000032
  Iteration  26: MaxR=  0.000000038
  Iteration  27: MaxR=  0.000000032
  Iteration  28: MaxR=  0.000000040
  Iteration  29: MaxR=  0.000000039
  Iteration  30: MaxR=  0.000000032
  Iteration  31: MaxR=  0.000000039
  Iteration  32: MaxR=  0.000000032
  Iteration  33: MaxR=  0.000000032
  Iteration  34: MaxR=  0.000000025
  Iteration  35: MaxR=  0.000000029
  Iteration  36: MaxR=  0.000000027
  Iteration  37: MaxR=  0.000000027
  Iteration  38: MaxR=  0.000000030
  Iteration  39: MaxR=  0.000000032
  Iteration  40: MaxR=  0.000000029
  Iteration  41: MaxR=  0.000000028
  Iteration  42: MaxR=  0.000000041
  Iteration  43: MaxR=  0.000000031
  Iteration  44: MaxR=  0.000000030
  Iteration  45: MaxR=  0.000000027
  Iteration  46: MaxR=  0.000000029
  Iteration  47: MaxR=  0.000000024
  Iteration  48: MaxR=  0.000000020
  Iteration  49: MaxR=  0.000000022
  Iteration  50: MaxR=  0.000000020
  Iteration  51: MaxR=  0.000000021
  Iteration  52: MaxR=  0.000000021
  Iteration  53: MaxR=  0.000000019
  Iteration  54: MaxR=  0.000000022
  Iteration  55: MaxR=  0.000000022
  Iteration  56: MaxR=  0.000000025
  Iteration  57: MaxR=  0.000000014
  Iteration  58: MaxR=  0.000000023
  Iteration  59: MaxR=  0.000000013
  Iteration  60: MaxR=  0.000000023
  Iteration  61: MaxR=  0.000000017
  Iteration  62: MaxR=  0.000000013
  Iteration  63: MaxR=  0.000000018
  Iteration  64: MaxR=  0.000000012
  Iteration  65: MaxR=  0.000000018
  Iteration  66: MaxR=  0.000000022
  Iteration  67: MaxR=  0.000000019
  Iteration  68: MaxR=  0.000000022
  Iteration  69: MaxR=  0.000000022
  Iteration  70: MaxR=  0.000000028
  Iteration  71: MaxR=  0.000000022
  Iteration  72: MaxR=  0.000000023
  Iteration  73: MaxR=  0.000000018
  Iteration  74: MaxR=  0.000000012
  Iteration  75: MaxR=  0.000000015
  Iteration  76: MaxR=  0.000000012
  Iteration  77: MaxR=  0.000000013
  Iteration  78: MaxR=  0.000000013
  Iteration  79: MaxR=  0.000000013
  Iteration  80: MaxR=  0.000000012
  Iteration  81: MaxR=  0.000000013
  Iteration  82: MaxR=  0.000000013
  Iteration  83: MaxR=  0.000000022
  Iteration  84: MaxR=  0.000000013
  Iteration  85: MaxR=  0.000000013
  Iteration  86: MaxR=  0.000000013
  Iteration  87: MaxR=  0.000000012
  Iteration  88: MaxR=  0.000000012
  Iteration  89: MaxR=  0.000000012
  Iteration  90: MaxR=  0.000000012
  Iteration  91: MaxR=  0.000000022
  Iteration  92: MaxR=  0.000000012
  Iteration  93: MaxR=  0.000000022
  Iteration  94: MaxR=  0.000000012
  Iteration  95: MaxR=  0.000000012
  Iteration  96: MaxR=  0.000000016
  Iteration  97: MaxR=  0.000000011
  Iteration  98: MaxR=  0.000000021
  Iteration  99: MaxR=  0.000000019
  Iteration 100: MaxR=  0.000000015
  Iteration 101: MaxR=  0.000000011
  Iteration 102: MaxR=  0.000000018
  Iteration 103: MaxR=  0.000000022
  Iteration 104: MaxR=  0.000000018
  Iteration 105: MaxR=  0.000000013
  Iteration 106: MaxR=  0.000000019
  Iteration 107: MaxR=  0.000000013
  Iteration 108: MaxR=  0.000000018
  Iteration 109: MaxR=  0.000000019
  Iteration 110: MaxR=  0.000000024
  Iteration 111: MaxR=  0.000000016
  Iteration 112: MaxR=  0.000000022
  Iteration 113: MaxR=  0.000000025
  Iteration 114: MaxR=  0.000000018
  Iteration 115: MaxR=  0.000000018
  Iteration 116: MaxR=  0.000000018
  Iteration 117: MaxR=  0.000000019
  Iteration 118: MaxR=  0.000000025
  Iteration 119: MaxR=  0.000000018
  Iteration 120: MaxR=  0.000000026
  Iteration 121: MaxR=  0.000000018
  Iteration 122: MaxR=  0.000000029
  Iteration 123: MaxR=  0.000000022
  Iteration 124:

作者
Author: sobereva 时间: 2016-7-26 21:34

dingliping1108 发表于 2016-7-26 16:26
请教sob老师，这个怎么看收敛趋势，判断是不是要继续往下算？是不是MAxR值越来越小就可以继续算下去？？ ...

不是看CPSCF的收敛趋势，而是看随着优化进行体系能量、受力这些量的变化，这些在每一步优化时都会输出。用grep提取出来一看就知道。

作者
Author: plus 时间: 2016-7-27 12:01
orca算hess很慢，解析的也慢，你有资源就多加点内存试试。
尽量避免使用精确的hess优化过渡态。
简单点用扫描的最高点做初始猜测，
%geom ts_search ef
         ts_mode {B x y} end
         end
x,y为原子序号，记得减1

麻烦点先把初始结构算个频率，再读入优化过渡态，相当于gaussian的opt=readfc
%geom inhess read
         inhessname "xxx.hess"
         ts_mode {M 0} end
         end

M 0表示追踪第一个频率

详情请参考手册

作者
Author: dingliping1108 时间: 2016-7-27 18:23
本帖最后由 dingliping1108 于 2016-7-27 18:31 编辑

plus 发表于 2016-7-27 12:01
orca算hess很慢，解析的也慢，你有资源就多加点内存试试。
尽量避免使用精确的hess优化过渡态。
简单点用 ...

%geom ts_search ef
         ts_mode {B x y} end
         end
关于这部分命令，想请教您
TS_search EF # Switch on TS search, EF means
                  # "eigenvector following"
                  # alternatively use "! OptTS"
orca里面这个alternatively use "! OptTS"是不是说如果我给了这个%geom ts_search ef，就不用再写"OptTS"？？
还有就是想请教下面这部分，怎么找扫描的最高点？？
TS_Mode{B 0 1} end       # bond between atoms 0 and 1 or
TS_Mode{A 2 1 0} end    # angle between atoms 2, 1 and 0 or
TS_Mode {D 3 2 1 0} end # dihedral of atoms 3, 2, 1 and 0
这里面是不是都要从第一个原子开始扫描？按手册里写TS_Mode{B 0 1} ？

作者
Author: dingliping1108 时间: 2016-7-27 18:43

plus 发表于 2016-7-27 12:01
orca算hess很慢，解析的也慢，你有资源就多加点内存试试。
尽量避免使用精确的hess优化过渡态。
简单点用 ...

再请教您关于下面这部分
麻烦点先把初始结构算个频率，再读入优化过渡态，
%geom inhess read
         inhessname "xxx.hess"
         ts_mode {M 0} end
         end
先把初始结构算频率的话，是不是直接给！B3LYP SVP freq  命令？？
ts_mode {M 0} end是不是要从{1 0}开始扫描？？

作者
Author: plus 时间: 2016-7-29 20:47

dingliping1108 发表于 2016-7-27 18:43
再请教您关于下面这部分
麻烦点先把初始结构算个频率，再读入优化过渡态，
%geom inhess read

用了%geom ts_search ef，就不需要optts，只需要opt就可以了

过渡态计算先做势能面扫描，找出一维势能面的最高点，以此点作为过渡态的猜测构型。
扫描的关键字orca手册“Relaxed Surface Scans” 一节。
如果扫描的参数和过渡态的模式相对应，比如扫描为键长变化对应的过渡态模式为TS_Mode{B 0 1} end
----
先把初始结构算频率的话，是不是直接给！B3LYP SVP freq 命令？？
（是的）

ts_mode {M 0} end是不是要从{1 0}开始扫描？？
（不是，是追踪第一个频率的模式。如果单点算出来的第一个虚频方向和你想要的一致，就是ts_mode {M 0}，M表示追踪频率的模式，0表示第一个频率，还是做过渡态优化，和扫描没关系。）

作者
Author: dingliping1108 时间: 2016-7-31 22:02

plus 发表于 2016-7-29 20:47
用了%geom ts_search ef，就不需要optts，只需要opt就可以了

过渡态计算先做势能面扫描，找出一维势 ...

您好，您给的第二个方法我明白了。关于第一个方法，通过扫描键长这种简单一点的方法得到过渡态，TS_Mode{B 0 1} end 这个里面的原子序号，具体是用哪两个原子的原子序号？？是不是用与过渡态相关的原子？？进攻原子与被进攻原子，还是被进攻原子与离去原子？下面这些标注对吗？
(, 下载次数 Times of downloads: 61)

作者
Author: plus 时间: 2016-8-1 10:58

dingliping1108 发表于 2016-7-31 22:02
您好，您给的第二个方法我明白了。关于第一个方法，通过扫描键长这种简单一点的方法得到过渡态，TS_Mode{ ...

TS_mode {B 0 1} 对应的就是你扫描的 Scan B 1 0 ，
对应的是第一个和第二个原子。orca里面的院子序号都是要减一。
研究的就是C-H形成的过渡态，扫描从2.0到1.0的过程。是往回算。
没有多end。scan 对应一个，geom对应另一个。

作者
Author: dingliping1108 时间: 2016-8-2 10:59

plus 发表于 2016-8-1 10:58
TS_mode {B 0 1} 对应的就是你扫描的 Scan B 1 0 ，
对应的是第一个和第二个原子。orca里面的院子序号都 ...

非常感谢

作者
Author: Sui1999 时间: 2024-1-23 17:15

plus 发表于 2016-7-27 12:01
orca算hess很慢，解析的也慢，你有资源就多加点内存试试。
尽量避免使用精确的hess优化过渡态。
简单点用 ...

老师您好，有个问题想请教一下，我使用了ts_mode {M 0} end进行过渡态搜索的同时，还使用了Recalc_Hess，那假如我需要的那个振动模式的序号从1变成2了，程序会自动识别吗，还是说会按照当前的第一个虚频进行优化，又或者说我这个担心是多余的。

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