plus 发表于 2016-7-27 12:01 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。 |
plus 发表于 2016-8-1 10:58 非常感谢 |
dingliping1108 发表于 2016-7-31 22:02 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。 |
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dingliping1108 发表于 2016-7-27 18:43 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。 ） |
| 参与人数Participants 2 | eV +7 | 收起 理由Reason |
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| + 5 | 特别好用，感谢老师！ |
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plus 发表于 2016-7-27 12:01 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？？ |
本帖最后由 dingliping1108 于 2016-7-27 18:31 编辑 plus 发表于 2016-7-27 12:01 %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} ？ |
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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 |
| 参与人数Participants 3 | eV +11 | 收起 理由Reason |
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| + 4 | 谢谢 |
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dingliping1108 发表于 2016-7-26 16:26 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。 |
sobereva 发表于 2016-7-26 12:44 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: |
dingliping1108 发表于 2016-7-26 09:22 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 |
sobereva 发表于 2016-7-25 16:01 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？？ |
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可以继续算 /JK比/J大，grid4比默认又高，耗时高两倍是正常的。 |
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