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[交流] 请教MOLPRO关于坐标输入如何识别？老出错。

molpro输入如下：
***,N3O3-6-molpro
memory,500,M
print,orbitals,civector

geometry={angstrom;
  O1
  N2 O1 R1
  O3 O1 R2 N2 A1
  O4 O1 R2 N2 A1 O3 D1
  N5 N2 R3 O1 A2 O4 D2
  N6 N2 R3 O1 A2 O3 D2
}
R1=1.13680
R2=2.68691
R3=2.21504
A1=76.59740
A2=102.87163
D1=-180.0
D2=-180.0
basis=avdz
{hf;wf,44,1,0}
CCSD
optg
freq

输出部分如下：
........
RESULTS
=======

  Reference energy                -387.407447119493
  CCSD singlet pair energy          -0.729953212847
  CCSD triplet pair energy          -0.379152247249
  CCSD correlation energy             -1.109105538575

!CCSD total energy                -388.516552658068

Timing summary (sec):

STEP                CPU(USER) SYS    CPU(TOT) WALL
Transformation       1.15    0.31    1.46    1.59
CCSD iterations       25.18    1.87    27.05    47.07

Program statistics:

Available memory in ccsd:             499998876
Min. memory needed in ccsd:             1203315
Max. memory used in ccsd:                1604881
Max. memory used in cckext:             1610834 (18 integral passes)

**********************************************************************************************************************************
DATASETS  * FILE NREC LENGTH (MB) RECORD NAMES
            1    19    37.67    500    610    700    900    950    970    1000    129    960    1100
                                       VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS    P2S ABASIS    S
                                       1400    1410    1200    1210    1080    1600    1650    1700    1380
                                       T       V    H0    H01    AOSYM    SMH MOLCAS OPER    JKOP

            2    3       0.45    700    1000    2100
                                       GEOM    BASIS    RHF

PROGRAMS *       TOTAL    CCSD       HF    INT
CPU TIMES  *       32.34    26.38    0.29    5.04
REAL TIME  *       59.75 SEC
DISK USED  *    336.86 MB
SF USED *       77.48 MB
GA USED *       0.00 MB    (max)    0.00 MB    (current)
**********************************************************************************************************************************

PROGRAM * OPT (Geometry optimization)    Authors: F. Eckert and H.-J. Werner

BFGS update of hessian

*** Long output written to logfile /home/liangyn/huaxi1119/molpro2010/N3O3-5-CCSD-OPT.log ***

Geometry optimization using default procedure for command CCSD

Geometry written to block  1 of record 700

Number of displacements for numerical gradient:    14

Starting numerical gradient for CCSD
The request for symmetry elements X,Y, cannot be honoured
? Error
? Symmetry problem
? The problem occurs in zmatrix.f:zmat_orient

GLOBAL ERROR fehler on processor 0
请问大虾们这是什么原因，直角坐标不行，z-mat也还是出错，还需要什么关键词还是输入的坐标还不合理。第一步都能识别出C2v对称性，别的程序比如高斯，cfour也可以识别，为何molpro算不了。麻烦大家帮忙分析下

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