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标题: ORCA Freq计算过程中的SCF Hessian报错求助 [打印本页]

作者
Author: Sunyuting 时间: 2022-6-23 16:14
标题: ORCA Freq计算过程中的SCF Hessian报错求助
请教大家在ORCA Freq计算过程中的SCF Hessian报错该如何解决？万分感谢！使用RI-B3LYP-D3(BJ)/def2-TZVP(-f)优化结构后，想看是否有虚频，故做频率计算
ORCA的输入文件如下：
! B3LYP D3 def2-TZVP(-f) def2/J RIJCOSX freq tightSCF noautostart miniprint nopop
%maxcore  1000
%pal nprocs 4 end
* xyz 0 1
C    -4.20219211 -1.75136285 -1.11704349
C    -3.19541568 -0.84137473 -1.40261689
C    -2.40374383 -0.32429551 -0.37717153
C    -2.61182298 -0.75672488 0.93224910
C    -3.60362849 -1.68675625 1.21414537
C    -4.40678927 -2.17753298 0.19168517
H    -4.82083901 -2.13874784 -1.91611570
H    -3.00094011 -0.52660904 -2.41877464
H    -1.98443819 -0.38846949 1.73277658
H    -3.74454266 -2.03260187 2.22989927
H    -5.18427803 -2.89752706 0.41235111
C    -1.28871522 0.59753898 -0.75150785
O    -0.66837950 0.44150023 -1.79387902
C    0.15677058 2.48909404 -0.24852856
C    -1.86469657 2.24427090 1.08012706
C    -0.06762281 3.74549274 0.61109754
H    0.07497770 2.71575564 -1.31229824
C    -1.57373934 3.72938297 0.87351863
H    -1.64489390 1.94918747 2.11036941
H    -2.89224512 1.96671519 0.86160178
H    0.47968166 3.65902476 1.55284234
H    0.28599921 4.63952446 0.10407300
H    -1.86590040 4.33288045 1.73235180
H    -2.11623347 4.09431259 -0.00141203
N    -0.93627450 1.58110040 0.14216674
C    1.55945049 1.92718910 -0.05162115
O    2.53833444 2.52213099 -0.45249257
N    1.62111571 0.75109598 0.63718645
H    0.78493572 0.37904559 1.05531807
N    2.82511097 0.20099378 1.02764078
H    3.42985556 0.82297013 1.54950834
C    3.52800882 -0.73541464 0.27622841
O    4.69396641 -0.92466471 0.55697926
C    2.82464248 -1.52651705 -0.81998054
C    1.48922915 -2.17432708 -0.42762214
H    1.20992128 -2.84424909 -1.24723907
H    0.69915810 -1.42404918 -0.39374198
C    1.52004308 -2.96896482 0.87618890
H    1.77263745 -2.30431392 1.70813459
H    2.32400594 -3.70985884 0.83063199
C    0.19151877 -3.66479971 1.16398406
H    -0.05947463 -4.37463411 0.37200109
H    0.22370171 -4.21449517 2.10680257
H    -0.62748593 -2.94372205 1.22257434
C    2.69882800 -0.69449129 -2.10560305
H    1.92055809 0.06131785 -2.02581745
H    3.64164804 -0.20455706 -2.34987368
H    2.43139662 -1.35333721 -2.93387888
H    3.54056175 -2.32881278 -1.01042628
*

ORCA出现的报错信息如下：

-------------------------------------------------------------------------------
                           ORCA SCF HESSIAN
-------------------------------------------------------------------------------

Hessian of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type                   ... RKS
Hartree-Fock exchange scaling                   ... 0.200
Number of operators                            ... 1
Number of atoms                               ... 49
Basis set dimensions                            ...  726
Integral neglect threshold                      ... 2.5e-11
Integral primitive cutoff                      ... 2.5e-12

Setting up DFT Hessian calculations             ...

HESS GRID
---------

General Integration Accuracy    IntAcc    ... 4.629
Radial Grid Type                RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)       AngularGrid ... 5 (Lebedev-434)
Angular grid pruning method    GridPruning ... 4 (adaptive)
Weight generation scheme       WeightScheme... Becke
Basis function cutoff          BFCut    ... 1.0000e-11
Integration weight cutoff       WCut       ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set             ... off
Rotationally invariant grid construction    ... off

Total number of grid points                ... 342322
Total number of batches                   ...    5373
Average number of points per batch          ...    63
Average number of grid points per atom    ...    6986

Building densities                            ... done (    0.0 sec)
Calculating rho(r) on the grid                ... done (    5.5 sec)
Building xc-kernel on the grid                ... done (    0.4 sec)
                                                   done (    13.5 sec)

Nuclear repulsion Hessian  (SHARK)             ... done (    0.0 sec)

----------------------------------------------
Forming right-hand sides of CP-SCF equations    ...
----------------------------------------------
One electron integral derivatives  (SHARK)    ... done (    3.1 sec)
Transforming the overlap derivative matrices    ... done (    2.9 sec)
Making the Q(x) pseudodensities                ... done (    3.0 sec)
Adding the E*S(x)*S(y) terms to the Hessian    ... done (    3.5 sec)
Calculating energy weighted overlap derivatives  ... done (    0.3 sec)
Two electron integral derivatives (SHARK-RI)    ... done ( 821.7 sec)
Exchange-correlation integral derivatives       ... done ( 975.1 sec)
tr(F(y)Q(x)) contribution to the Hessian       ... done (    4.9 sec)

Response fock operator R(S(x)) (SHARK-RIJCOSX) ...
IBatch  1 (of  3):                                              303.9 sec
IBatch  2 (of  3):                                              306.6 sec
IBatch  3 (of  3):                                              235.8 sec
                                             ... done ( 846.3 sec)
XC Response fock operator R(S(x))             ... done ( 467.1 sec)
tr(F(y)S(x)) contribution to the Hessian       ... done (    1.5 sec)
Transforming and finalizing RHSs                ... done (    16.1 sec)

----------------------------------------------
Solving the CP-SCF equations (RIJCOSX)          ...
----------------------------------------------
IBatch 1 (of 6)
   CP-SCF ITERATION 0: 2.7380e-01 ( 118.8 sec 0/ 26 done)
   CP-SCF ITERATION 1: 4.3017e-02 ( 128.4 sec 0/ 26 done)
   CP-SCF ITERATION 2: 1.8908e-02 ( 131.9 sec 0/ 26 done)
   CP-SCF ITERATION 3: 7.3568e-03 ( 128.1 sec 0/ 26 done)
   CP-SCF ITERATION 4: 3.5331e-03 ( 126.8 sec 0/ 26 done)
   CP-SCF ITERATION 5: 7.5409e-04 ( 135.0 sec 0/ 26 done)
   CP-SCF ITERATION 6: 2.5286e-04 ( 133.8 sec 9/ 26 done)
   CP-SCF ITERATION 7: 1.0392e-04 (  91.8 sec  25/ 26 done)
   CP-SCF ITERATION 8: 3.5403e-05 (  23.6 sec  26/ 26 done)
                  *** THE CP-SCF HAS CONVERGED ***
IBatch 2 (of 6)
   CP-SCF ITERATION 0: 5.5481e-01 ( 131.9 sec 0/ 26 done)
   CP-SCF ITERATION 1: 4.8609e-02 ( 125.7 sec 0/ 26 done)
   CP-SCF ITERATION 2: 1.9306e-02 ( 119.1 sec 0/ 26 done)
   CP-SCF ITERATION 3: 5.9619e-03 ( 119.4 sec 0/ 26 done)
   CP-SCF ITERATION 4: 2.3244e-03 ( 121.8 sec 0/ 26 done)
   CP-SCF ITERATION 5: 9.8384e-04 ( 118.5 sec 3/ 26 done)
   CP-SCF ITERATION 6: 3.0984e-04 ( 107.3 sec  13/ 26 done)
   CP-SCF ITERATION 7: 1.2824e-04 (  65.8 sec  23/ 26 done)
   CP-SCF ITERATION 8: 4.1012e-05 (  27.4 sec  26/ 26 done)
                  *** THE CP-SCF HAS CONVERGED ***
IBatch 3 (of 6)
   CP-SCF ITERATION 0: 5.2293e-01 ( 116.0 sec 0/ 26 done)
   CP-SCF ITERATION 1: 5.7128e-02 ( 126.1 sec 0/ 26 done)
   CP-SCF ITERATION 2: 1.8106e-02 ( 135.0 sec 0/ 26 done)
   CP-SCF ITERATION 3: 6.8645e-03 ( 132.5 sec 0/ 26 done)
   CP-SCF ITERATION 4: 2.2971e-03 ( 133.9 sec 0/ 26 done)
   CP-SCF ITERATION 5: 7.6881e-04 ( 131.8 sec 7/ 26 done)
   CP-SCF ITERATION 6: 2.8766e-04 ( 102.6 sec  20/ 26 done)
   CP-SCF ITERATION 7: 1.0155e-04 (  41.7 sec  25/ 26 done)
   CP-SCF ITERATION 8: 3.8512e-05 (  23.5 sec  26/ 26 done)
                  *** THE CP-SCF HAS CONVERGED ***
IBatch 4 (of 6)
   CP-SCF ITERATION 0: 6.9438e-01 ( 131.4 sec 0/ 26 done)
   CP-SCF ITERATION 1: 5.5149e-02 ( 133.3 sec 0/ 26 done)
   CP-SCF ITERATION 2: 2.0927e-02 ( 135.1 sec 0/ 26 done)
   CP-SCF ITERATION 3: 7.2594e-03 ( 139.1 sec 0/ 26 done)
   CP-SCF ITERATION 4: 1.9890e-03 ( 137.8 sec 0/ 26 done)
   CP-SCF ITERATION 5: 8.7043e-04 ( 138.4 sec 0/ 26 done)
   CP-SCF ITERATION 6: 2.9457e-04 ( 131.4 sec 7/ 26 done)
   CP-SCF ITERATION 7: 1.0938e-04 (  93.7 sec  25/ 26 done)
   CP-SCF ITERATION 8: 3.5493e-05 (  19.8 sec  26/ 26 done)
                  *** THE CP-SCF HAS CONVERGED ***
IBatch 5 (of 6)
   CP-SCF ITERATION 0: 7.7900e-02 ( 117.1 sec 0/ 26 done)
   CP-SCF ITERATION 1: 1.4230e-02 ( 122.7 sec 0/ 26 done)
   CP-SCF ITERATION 2: 5.6524e-03 ( 124.4 sec 0/ 26 done)
   CP-SCF ITERATION 3: 1.9160e-03 ( 123.6 sec 0/ 26 done)
   CP-SCF ITERATION 4: 6.8610e-04 ( 124.3 sec 1/ 26 done)
   CP-SCF ITERATION 5: 2.2742e-04 ( 119.5 sec  10/ 26 done)
   CP-SCF ITERATION 6: 1.0106e-04 (  80.9 sec  25/ 26 done)
   CP-SCF ITERATION 7: 3.0983e-05 (  22.0 sec  26/ 26 done)
                  *** THE CP-SCF HAS CONVERGED ***
IBatch 6 (of 6)
   CP-SCF ITERATION 0: 8.0401e-02 (  78.1 sec 0/ 17 done)
   CP-SCF ITERATION 1: 1.9933e-02 (  83.5 sec 0/ 17 done)
   CP-SCF ITERATION 2: 6.9796e-03 (  84.2 sec 0/ 17 done)
   CP-SCF ITERATION 3: 2.1047e-03 (  84.9 sec 0/ 17 done)
   CP-SCF ITERATION 4: 8.1368e-04 (  84.0 sec 0/ 17 done)
   CP-SCF ITERATION 5: 2.8185e-04 (  83.3 sec 6/ 17 done)
   CP-SCF ITERATION 6: 1.1028e-04 (  58.8 sec  15/ 17 done)
   CP-SCF ITERATION 7: 3.4829e-05 (  24.9 sec  17/ 17 done)
                  *** THE CP-SCF HAS CONVERGED ***

                                             ... done ( 5377.2 sec)

Forming perturbed density Hessian contributions  ... done (    3.2 sec)
2nd integral derivative contribs (SHARK-RI)    ...
ORCA finished by error termination in SCF Hessian
Calling Command: mpiexec -np 4  D:\ORCA\ORCA\orca_scfhess_mpi.exe 2R-MC5-L-BPH-OPT-Freq.scfhess.inp 2R-MC5-L-BPH-OPT-Freq
[file orca_tools/qcmsg.cpp, line 458]:
  .... aborting the run

作者
Author: zjxitcc 时间: 2022-6-23 16:35
你这看上去不像SCF Hessian报错，倒像是给的内存太少了

作者
Author: xsxken 时间: 2022-6-23 17:00
新手求助，%maxcore 1000 是核心数吗，设置1000是不是过大了

作者
Author: sobereva 时间: 2022-6-23 18:06

xsxken 发表于 2022-6-23 17:00
新手求助，%maxcore 1000 是核心数吗，设置1000是不是过大了

详谈Multiwfn产生ORCA量子化学程序的输入文件的功能
http://sobereva.com/490（http://bbs.keinsci.com/thread-13560-1-1.html）
里面搜maxcore看相关解释

作者
Author: xsxken 时间: 2022-6-23 19:22

sobereva 发表于 2022-6-23 18:06
详谈Multiwfn产生ORCA量子化学程序的输入文件的功能
http://sobereva.com/490（http://bbs.keinsci.com/ ...

谢谢sob老师，是我整反了

作者
Author: Sunyuting 时间: 2022-6-24 20:17

zjxitcc 发表于 2022-6-23 16:35
你这看上去不像SCF Hessian报错，倒像是给的内存太少了

结合实际情况（16GB物理内存，4核并行），我将%maxcore修改为3000，%pal nprocs 4 end，还是出现同样的报错，不知道该如何修改了，再次请教，谢谢！
ORCA finished by error termination in SCF Hessian
Calling Command: mpiexec -np 4 D:\ORCA\ORCA\orca_scfhess_mpi.exe 2R-MC5-L-BPH-OPT-Freq.scfhess.inp 2R-MC5-L-BPH-OPT-Freq
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run

作者
Author: wzkchem5 时间: 2022-6-24 20:41

Sunyuting 发表于 2022-6-24 13:17
结合实际情况（16GB物理内存，4核并行），我将%maxcore修改为3000，%pal nprocs 4 end，还是出现同样的 ...

你用的是什么版本的orca？硬盘空间有多少（不是总空间，是可用空间）？

作者
Author: Sunyuting 时间: 2022-6-24 20:50
本帖最后由 Sunyuting 于 2022-6-24 20:54 编辑

wzkchem5 发表于 2022-6-24 20:41
你用的是什么版本的orca？硬盘空间有多少（不是总空间，是可用空间）？

用的ORCA 5.0.1
设备详情如下：
处理器       Intel(R) Core(TM) i7-8550U CPU @ 1.80GHz 1.99 GHz
机带 RAM       16.0 GB (15.9 GB 可用)
系统类型       64 位操作系统, 基于 x64 的处理器
C:\Users\thinkpad\OneDrive\桌面\15f5dfe2d15f4f12e45c7794a5f21b0.png

作者
Author: ionexchangeC 时间: 2022-6-24 21:14
ORCA振动分析超耗内存
降点基组，比如def2-SVP试试

作者
Author: wzkchem5 时间: 2022-6-25 00:30

Sunyuting 发表于 2022-6-24 13:50
用的ORCA 5.0.1
设备详情如下：
处理器 Intel(R) Core(TM) i7-8550U CPU @ 1.80GHz 1.99 GHz
...

建议用linux算，一般正规跑计算都得用linux，很多程序（包括orca）出的windows版本主要是面向算着玩的人的，虽然用windows版算出来的结果也能发表，但是很多功能优化得不如linux版那么好

作者
Author: XxxXOO 时间: 2025-5-28 09:26

Sunyuting 发表于 2022-6-24 20:17
结合实际情况（16GB物理内存，4核并行），我将%maxcore修改为3000，%pal nprocs 4 end，还是出现同样的 ...

我想请问你的问题解决了吗？怎么解决的

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