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木虫 (小有名气)

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专业: 理论和计算化学

[交流] 【求助】Molpro如何执行旋轨耦合计算如何执行态平均计算?已有9人参与

Molpro
a:
如何执行旋轨耦合计算？
自旋-轨道耦合效应怎么考虑

如何执行态平均计算？
b:
计算对称性自旋相同的两个态中的第二个态应该怎么设置。
Molpro输入文件可定义的最大内存是多少，除了memory 卡指定以外还有没有方法定义比较大的内存。

几个常见错误该如何处理：
1. ? Error
  ? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in cipro
NOCHECK选项应该放在哪个位置

2. Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-06
Number of optimized states:  2  Roots: 2 2
Number of reference states:  1  Roots: 2
STATE SPECIFIED TWICE
3,计算第二个态时在输入卡中写state,1,2，会报如下错误
IREC NAME  TYPE       OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT  MPP_STATE
1    500  VAR       4096. 102002.       df       0    0    0    1
2    610  BASINP    106098.    8192.       df       0    0    0    1
3    700  GEOM    114290. 23316.       df       0    0    0    1
4    900  SYMINP    137606.    1291.       df       0    0    0    1
5    950  ZMAT    138897.    88.       df       0    0    0    1
6    970  AOBASIS 138985.    1876.       df       0    0    0    1
7 1000  BASIS    140861.    7312.       df       0    0    0    1
8    129  P2S       148173.    1360.       df       0    0    0    1
9    960  ABASIS    149533.    991.       df       0    0    0    1
  10 1100  S       150524. 15640.       df       0    0    0    1
  11 1400  T       166164. 15640.       df       0    0    0    1
  12 1410  V       181804. 15640.       df       0    0    0    1
  13 1200  H0       197444. 15640.       df       0    0    0    1
  14 1210  H01       213084. 15640.       df       0    0    0    1
  15 1080  AOSYM    228724.    332.       df       0    0    0    1
  16 1600  SMH       229056. 15638.       df       0    0    0    1
  17 1650  MOLCAS    244694. 124683.       df       0    0    0    1
  18 1300  ERIS    369377.106093073.       df       0    0    0    2
  19 1700  OPER 106462450. 46954.       df       0    0    0    1
  20 1380  JKOP 106509404.  8042117.       df       0    0    0    1
? Error
? Record not found
? The problem occurs in readm
4．NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE VECTOR 2. INCREASE NSTATI!
OVERLAP BETWEEN INITIAL AND PRESENT VECTORS
               1          2
      1    0.9999673    0.0060386
      2 -0.0049585    0.1617899
  ovmax=  0.161789880609239       ovref=  0.161902532983894
Reference vectors:
Reference coefficients greater than 0.0500000
=============================================
22/02020          0.9846382
20/02220       -0.0703370
20/02022       -0.0703370
22/00220       -0.0501783
22/02002       -0.0501783
Current CI-vectors:
Reference coefficients greater than 0.0500000
=============================================
22/02020          0.9845856
20/02220       -0.0703221
20/02022       -0.0703221
22/00220       -0.0501826
22/02002       -0.0501826
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22002020 9.1    0.2542825
22002020  13.1 -0.1806497
2/\02020  11.1    0.0880210
22002020  11.1    0.0764230
2/\02020  17.1 -0.0753241
2\/02020  11.1 -0.0582913
2\/02020  17.1    0.0563544
? Error
? Insufficient overlap
? The problem occurs in cihdia
5.报错为：
MORE STATES THAN CONFIGURATIONS SPECIFIED:  0  1
6.报错为：
NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD. NELEC= 2  NCORE=  0  NCLOS=  3  NOCC=  3  MS2= 0

7.报错：
*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#

                                                ERROR DETECTED
                                                **************

   EXCESSIVE GRADIENT IN CI

*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#
8.计算时出现下面错误：
?Error: MCSCF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive
输入文件中已经修改，增加了ORBITAL,IGNORE_ERROR, 仍然报错：
?Error: MCSCF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive

9．报错
ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
The current threshold for the smallest tolerated eigenvalue of S is 1.0D-08
This threshold can be changed with  GTHRESH,THROVL=value, but values smaller than 1.d-8
are normally not recommended and can cause numerical problems.
改变GTHRESH,THROVL=value后, 仍然不计算

10.计算时出现如下错误：
? Error
? No convergence
? The problem occurs in Multi
11. 计算时出现如下错误：
Starting numerical gradient for MRCI
? Error
? MXDEL
? The problem occurs in AUGI

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